From 86bd818972a8d5fd2835a211f906080bb57fbde6 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 23 Jun 2021 14:36:49 -0400 Subject: [PATCH 01/11] use the `surface_arrbm` py branch for tests --- .github/workflows/CI.yml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 85f400b824..41f3b10a97 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -8,7 +8,7 @@ jobs: strategy: max-parallel: 5 env: # update this if needed to match a pull request on the RMG-database - RMG_PY_BRANCH: main + RMG_PY_BRANCH: surface_arrbm defaults: run: shell: bash -l {0} From cefc7b0b6156b184ee04f6788635763bffdc9e50 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 22 Jun 2021 19:32:48 -0400 Subject: [PATCH 02/11] added cathub Pt kinetics library only with Eas, As are None --- .../Surface/cathub/Pt/dictionary.txt | 553 +++++ .../libraries/Surface/cathub/Pt/reactions.py | 1890 +++++++++++++++++ 2 files changed, 2443 insertions(+) create mode 100644 input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Pt/reactions.py diff --git a/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt new file mode 100644 index 0000000000..517a468579 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt @@ -0,0 +1,553 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 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{4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CH3CH2OHX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 + +CHCOX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCHX +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} + +CCHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +5 X u0 p0 c0 {2,T} + +CCX +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Pt/reactions.py b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py new file mode 100644 index 0000000000..5576085e6c --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py @@ -0,0 +1,1890 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Pt" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.999417,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIw""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.219812198280124 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.930462,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIx""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.2048776384035591 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.904654,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQy""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.22193808763404377 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.928949,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQz""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.015925870626233518 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.940369,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ0""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.000991310749668628 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03353,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ1""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.31443420733558014 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.87615,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTg5""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.16410069941775873 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.384566,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkw""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.6691781342378817 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.81539,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkx""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.053789014607900754 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.723477,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTky""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.15132481866749004 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.25283,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkz""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.4435420195222832 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.846223,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk0""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.09019417266245 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.844055,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk1""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.037358100729761645 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDg5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: 1.179013939021388 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.22211,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkw""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.16545209198375233 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.40603,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkx""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.7814711139653809 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.36714,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDky""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.037949881923850626 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +# entry( +# index = 17, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.91,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTkx""", +# longDesc = +# """ +# equation : H(g) + * -> H*, +# dft_code : DACAPO, +# dftFunctional : PW91, +# pubId: FerrinHydrogen2012, +# reactionEnergy: -2.91 eV +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Pt", +# facet = "100", +# ) + +entry( + index = 18, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODE2""", + longDesc = +""" +equation : CH* -> C* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.582 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 19, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.58007,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIz""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.17734 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 20, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODQ2""", + longDesc = +""" +equation : CH2* -> CH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.07 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 21, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.76984,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA5""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.13408 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 22, + label = "CH3CH3 + X + X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE0""", + longDesc = +""" +equation : CH3CH3(g) -> CH2CH3* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.07823 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 23, + label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTIw""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.11775 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 24, + label = "CH2CH3X + X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.42325,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTQ0""", + longDesc = +""" +equation : CH2CH3* -> CH2* + CH3*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.00225 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 25, + label = "CCH3X + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTUx""", + longDesc = +""" +equation : CCH3* -> CH3* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.242 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 26, + label = "CHCH3X + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.07,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTU4""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.294 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 27, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.06213,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc0""", + longDesc = +""" +equation : HCO* -> CO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -1.18766 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 28, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTg5""", + longDesc = +""" +equation : CO2(g) -> CO* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: CatappTrends2008, +reactionEnergy: 0.96 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 29, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.238,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAxOQ==""", + longDesc = +""" +equation : OH* -> H* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.458 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 30, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.61268,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNw==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -0.30927 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 31, + label = "CH3OH + X + X <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzNQ==""", + longDesc = +""" +equation : CH3OH(g) -> H3CO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -0.25706 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 32, + label = "OCH2X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.35519,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzOQ==""", + longDesc = +""" +equation : H2CO* -> HCO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -0.52383 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 33, + label = "CH2NX <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA5Ng==""", + longDesc = +""" +equation : CH2N* -> CH2* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.632 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 34, + label = "CNX <=> CX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.89,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA5Nw==""", + longDesc = +""" +equation : CN* -> C* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 1.025 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 35, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(4.1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEwOA==""", + longDesc = +""" +equation : NH* -> H* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.498 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 36, + label = "CH2NHX <=> NHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mg==""", + longDesc = +""" +equation : CH2NH* -> CH2* + NH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.307 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 37, + label = "CHNHX <=> CHX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.74,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1MA==""", + longDesc = +""" +equation : CHNH* -> CH* + NH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.062 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 38, + label = "CNHX <=> CX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mg==""", + longDesc = +""" +equation : CNH* -> NH* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 1.16 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 39, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE2NA==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.96 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 40, + label = "CH2NH2X + X <=> CH2X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mg==""", + longDesc = +""" +equation : CH2NH2* -> CH2* + NH2*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.218 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 41, + label = "CHNH2X + X <=> CHX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mw==""", + longDesc = +""" +equation : CHNH2* -> NH2* + CH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.213 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 42, + label = "CNH2X + X <=> CX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.62,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5OA==""", + longDesc = +""" +equation : CNH2* -> NH2* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.465 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 43, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4Nw==""", + longDesc = +""" +equation : NO(g) -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -0.925 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 44, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4OA==""", + longDesc = +""" +equation : CO(g) -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.423 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 45, + label = "CH2O + X + X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mg==""", + longDesc = +""" +equation : CH2O(g) -> CH2* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.3 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 46, + label = "OCH3X + X <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.632,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNg==""", + longDesc = +""" +equation : OCH3* -> CH3* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.272 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 47, + label = "OCH2X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.937,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxOA==""", + longDesc = +""" +equation : OCH2* -> CH2* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.337 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 48, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.55,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMzMw==""", + longDesc = +""" +equation : NO* -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: 0.46 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 49, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM0OQ==""", + longDesc = +""" +equation : CO* -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 2.25 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 50, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.112,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Mw==""", + longDesc = +""" +equation : OCH* -> CH* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.862 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 51, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.9,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM5Mw==""", + longDesc = +""" +equation : H2O* -> OH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.656 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 52, + label = "COOHX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2Ng==""", + longDesc = +""" +equation : COOH* -> CO2(g) + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: 0.41 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 53, + label = "HCOOX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2OQ==""", + longDesc = +""" +equation : HCOO* -> CO2(g) + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: -0.31 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 54, + label = "HCOOH + X + X <=> HX + COOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4MQ==""", + longDesc = +""" +equation : HCOOH(g) -> COOH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: -0.84 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 55, + label = "HCOOH + X + X <=> HX + HCOOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5MQ==""", + longDesc = +""" +equation : HCOOH(g) -> HCOO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: -0.4 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 56, + label = "COOHX + X <=> COX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.18,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjQwMA==""", + longDesc = +""" +equation : COOH* -> CO* + OH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: -0.18 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 57, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.447366,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODE=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.33658789398 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 58, + label = "X + H3COX <=> HX + CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17409,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODc=""", + longDesc = +""" +equation : CH2OH* + * -> CHOH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.0920782929024 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 59, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.873173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDk=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.540320350177 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 60, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488189,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzc=""", + longDesc = +""" +equation : CH2* + * -> CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.233971175883 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 61, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.864556,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDM=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.0430737177376 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 62, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.924194,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDk=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.702005298022 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 63, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07538,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTU=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.447704836493 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 64, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.09126,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjE=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.282531048972 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 65, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.340305,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njc=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.192318232585 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 66, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.80655,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODU=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.328953195669 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 67, + label = "X + X + CH3OH <=> HX + OCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTE=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH3O* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.412708138145 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 68, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.275777,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTc=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.832361438108 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 69, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7029,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDM=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.266156325917 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 70, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDk=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.687325776191 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 71, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTU=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.162446322385 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 72, + label = "X + CH3COX <=> COX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7264,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjE=""", + longDesc = +""" +equation : CH3CO* + * -> CH3* + CO*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.304254714007 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 73, + label = "X + CHOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.33159,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjc=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.608222143812 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 74, + label = "X + X + CH3OH <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzM=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH2OH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.339846049188 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 75, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.380957,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzk=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.131400853192 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 76, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.119445,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDU=""", + longDesc = +""" +equation : CHO* + * -> CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -1.01473261691 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 77, + label = "X + X + CH3CH3 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEy""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.039370928512653336 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 78, + label = "X + X + CH3CH3 <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEz""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.10822661724523641 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 79, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.84383,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE1""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6252559946442489 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 80, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.29865,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE2""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.7757300559314899 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 81, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.348,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE3""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.2779333453217987 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 82, + label = "X + CH2CHX <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75296,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE4""", + longDesc = +""" +equation : CH2CH* + * -> CH2C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.16063724149717018 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 83, + label = "CH2CHX <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6561,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE5""", + longDesc = +""" +equation : CH2CH* + * -> CH2* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.045708800229476765 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 84, + label = "X + CH2CHX <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2408,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIw""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.06311626339447685 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 85, + label = "CCH2X <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.51988,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIx""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8273730469809379 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 86, + label = "X + CCH2X <=> HX + CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.12687,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIy""", + longDesc = +""" +equation : CH2C* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.075023522193078 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 87, + label = "X + CH2CH3X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.952032,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI0""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.04431183577980846 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 88, + label = "X + CH2CH3X <=> HX + CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02577,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI1""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.23460662973229773 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 89, + label = "CHCH3X + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.28368,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI3""", + longDesc = +""" +equation : CH3CH* -> CH2CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.2789184654975543 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 90, + label = "X + CHCH3X + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.937689,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.0009851201612036675 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 91, + label = "X + CHCH3X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.666298,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI5""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6720497808419168 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 92, + label = "X + CHCH3X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.56912,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMw""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.2865575856412761 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 93, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.67885,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.510427419183543 eV +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 94, + label = "X + CCH3X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.92687,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMy""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.0065192004840355 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 95, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.61237,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM4""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.46949537354521453 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 96, + label = "X + CHCHX <=> HX + CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9186,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM5""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8512700173305348 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 97, + label = "X + CCHX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81259,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQw""", + longDesc = +""" +equation : CHC* + * -> CC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.0157081451034173 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 98, + label = "CCHX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.37959,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQx""", + longDesc = +""" +equation : CHC* + * -> CH* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6997383855632506 eV +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pt", + facet = "111", +) + From cbdfad69507b20b29668295667ac70bc3e38523e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 23 Jun 2021 14:18:00 -0400 Subject: [PATCH 03/11] added kinetics libraries for a variety of metals from cathub --- .../Surface/cathub/Ag/dictionary.txt | 419 ++++ .../libraries/Surface/cathub/Ag/reactions.py | 1761 +++++++++++++ .../Surface/cathub/Au/dictionary.txt | 225 ++ .../libraries/Surface/cathub/Au/reactions.py | 995 ++++++++ .../Surface/cathub/Co/dictionary.txt | 165 ++ .../libraries/Surface/cathub/Co/reactions.py | 449 ++++ .../Surface/cathub/Cu/dictionary.txt | 479 ++++ .../libraries/Surface/cathub/Cu/reactions.py | 1943 +++++++++++++++ .../Surface/cathub/Fe/dictionary.txt | 44 + .../libraries/Surface/cathub/Fe/reactions.py | 149 ++ .../Surface/cathub/Ir/dictionary.txt | 408 +++ .../libraries/Surface/cathub/Ir/reactions.py | 1255 ++++++++++ .../Surface/cathub/Ni/dictionary.txt | 343 +++ .../libraries/Surface/cathub/Ni/reactions.py | 973 ++++++++ .../Surface/cathub/Pd/dictionary.txt | 474 ++++ .../libraries/Surface/cathub/Pd/reactions.py | 1701 +++++++++++++ .../Surface/cathub/Rh/dictionary.txt | 563 +++++ .../libraries/Surface/cathub/Rh/reactions.py | 2201 +++++++++++++++++ .../Surface/cathub/Ru/dictionary.txt | 349 +++ .../libraries/Surface/cathub/Ru/reactions.py | 1069 ++++++++ .../libraries/Surface/cathub/W/dictionary.txt | 37 + .../libraries/Surface/cathub/W/reactions.py | 129 + 22 files changed, 16131 insertions(+) create mode 100644 input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ag/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Au/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Au/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Co/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Co/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Cu/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Fe/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ir/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ni/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Pd/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Rh/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ru/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/W/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/W/reactions.py diff --git a/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt new file mode 100644 index 0000000000..c83c26bd65 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt @@ -0,0 +1,419 @@ +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +X +1 X u0 p0 c0 + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +H +multiplicity 2 +1 H u1 p0 c0 + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +OCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +OCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2CH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +OCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2NX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,D} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} + +CNX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 X u0 p0 c0 {3,D} + +CH2NHX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHNHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CNHX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CH2NH2X +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CHNH2X +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CNH2X +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +COOHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HCOOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +HCOOH +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CHOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +CHOHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,S} + +CH3CH2OHX +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 O u0 p2 c0 {2,S} {10,S} +4 X u0 p0 c0 +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CHCOX +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CH3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 X u0 p0 c0 {3,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py new file mode 100644 index 0000000000..238d6c4da2 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py @@ -0,0 +1,1761 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Ag" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY1""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 5.82204005215317 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 1, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.732214,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY2""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -2.040384142252151 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 2, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.822109,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY3""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.970278634573333 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 3, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.18523,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY4""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.195591727097053 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +# entry( +# index = 4, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.31,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjQ2""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: 0.03 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Ag", +# facet = "100", +# ) + +entry( + index = 5, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.57,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIw""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.858 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 6, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.53029,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.85434 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 7, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODUy""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.327 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 8, + label = "CCHX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODY0""", + longDesc = +""" +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.412 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 9, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.684 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 10, + label = "CHCH2X <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA3""", + longDesc = +""" +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.329 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 11, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.10063,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEx""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.37292 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 12, + label = "CH3CH3 + X + X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE5""", + longDesc = +""" +equation : CH3CH3(g) -> CH2CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.77877 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 13, + label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTIy""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.12775 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 14, + label = "CCH3X + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTU3""", + longDesc = +""" +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.472 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 15, + label = "CHCH3X + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTYy""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.674 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 16, + label = "CH2CH3X + X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.33325,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTYz""", + longDesc = +""" +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.96225 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 17, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.844 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 18, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.48163,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTgy""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.00057 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 19, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTkz""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: JiangTrends2009 +reactionEnergy: 2.623 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 20, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.422,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNg==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.624 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 21, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.18091,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzMA==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 0.82238 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 22, + label = "CH3OH + X + X <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzOA==""", + longDesc = +""" +equation : CH3OH(g) -> H3CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 0.95285 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 23, + label = "OCH2X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.33812,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0NA==""", + longDesc = +""" +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 1.12588 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 24, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA5OQ==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.737 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 25, + label = "CH2NX <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.34,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTExMQ==""", + longDesc = +""" +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.582 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 26, + label = "CNX <=> CX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(6.3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTExNA==""", + longDesc = +""" +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 5.335 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 27, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.07,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mw==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.967 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 28, + label = "CH2NHX <=> NHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.48,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1NA==""", + longDesc = +""" +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.877 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 29, + label = "CHNHX <=> CHX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.81,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1NQ==""", + longDesc = +""" +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.742 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 30, + label = "CNHX <=> CX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.85,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Ng==""", + longDesc = +""" +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.64 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 31, + label = "CH2NH2X + X <=> CH2X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mg==""", + longDesc = +""" +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.182 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 32, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Ng==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.857 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 33, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Nw==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.107 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 34, + label = "CHNH2X + X <=> CHX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.67,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5OQ==""", + longDesc = +""" +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.417 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 35, + label = "CNH2X + X <=> CX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.82,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIwMA==""", + longDesc = +""" +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.655 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 36, + label = "OCH3X + X <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.332,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNg==""", + longDesc = +""" +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.632 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 37, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.775 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 38, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.12,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1NA==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.82 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 39, + label = "CH2O + X + X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1OA==""", + longDesc = +""" +equation : CH2O(g) -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.6 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 40, + label = "OCH2X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.727,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1OQ==""", + longDesc = +""" +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.607 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 41, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.882,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2MA==""", + longDesc = +""" +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.952 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 42, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mg==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.223 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 43, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(5.2,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mw==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.29 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 44, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.914 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 45, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.824,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwOA==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.955 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 46, + label = "COOHX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mg==""", + longDesc = +""" +equation : COOH* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.16 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 47, + label = "HCOOX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3NQ==""", + longDesc = +""" +equation : HCOO* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.86 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 48, + label = "HCOOH + X + X <=> HX + COOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4NA==""", + longDesc = +""" +equation : HCOOH(g) -> COOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.76 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 49, + label = "HCOOH + X + X <=> HX + HCOOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5MA==""", + longDesc = +""" +equation : HCOOH(g) -> HCOO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.27 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 50, + label = "COOHX + X <=> COX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.71,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5NQ==""", + longDesc = +""" +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.43 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "211", +) + +# entry( +# index = 51, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.330653,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246MjQwMQ==""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : RPBE +# pubId: TangNickel--silver2014 +# reactionEnergy: -0.243718362 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Ag", +# facet = "111", +# ) + +entry( + index = 52, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.81856,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODM=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.64162462806 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 53, + label = "X + H3COX <=> HX + CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.91489,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODk=""", + longDesc = +""" +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.61846352162 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 54, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.822165,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTE=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.25837740727 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 55, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.08112,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzk=""", + longDesc = +""" +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.71752473214 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 56, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.3661,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDU=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.03992916786 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 57, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.84156,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTE=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.66161965474 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 58, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTc=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.11357453658 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 59, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.86132,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjM=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.13913361341 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 60, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.637676,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njk=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0842642035277 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 61, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.51707,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODc=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.77431662858 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 62, + label = "X + X + CH3OH <=> HX + OCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.56421,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTM=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH3O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.910756077865 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 63, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.8495,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTk=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.48840956396 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 64, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.01192,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDU=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0348758117907 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 65, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTE=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.12602915458 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 66, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTc=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.990026617 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 67, + label = "X + CH3COX <=> COX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61146,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjM=""", + longDesc = +""" +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.743970628013 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 68, + label = "X + CHOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83906,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjk=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.40617070382 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 69, + label = "X + X + CH3OH <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzU=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH2OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.75125419629 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 70, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.27158,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDE=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.900758478936 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 71, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.418512,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDc=""", + longDesc = +""" +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.233916753103 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 72, + label = "X + X + CH3CH3 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM4""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.1257553049072158 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 73, + label = "X + X + CH3CH3 <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM5""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.742219948413549 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 74, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.31974,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQx""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.34857859078329057 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 75, + label = "X + CH2CH2X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60592,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQz""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8325415423023514 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 76, + label = "X + CHCH2X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02521,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ0""", + longDesc = +""" +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3043633203487843 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 77, + label = "X + CHCH2X <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83628,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ2""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.959932424913859 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 78, + label = "CCH2X <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16572,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ3""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 3.7010112287825905 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 79, + label = "X + CH2CH3X <=> HX + CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.2717,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTUx""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8489720487850718 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 80, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.04408,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU0""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3206982138217427 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 81, + label = "X + CHCH3X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75595,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU1""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.197035699209664 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 82, + label = "X + CHCH3X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.17162,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU2""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7711963999608997 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 83, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.65341,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU3""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.428025834960863 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 84, + label = "X + CCH3X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.8211,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU4""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.2393908652011305 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 85, + label = "X + CHCHX <=> HX + CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9515,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY1""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.838547606341308 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 86, + label = "X + CCHX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.52272,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY2""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.6599072774115484 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ag", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt new file mode 100644 index 0000000000..1e6c0e5613 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt @@ -0,0 +1,225 @@ +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +X +1 X u0 p0 c0 + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +H +multiplicity 2 +1 H u1 p0 c0 + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +OCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2CH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +CCX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 X u0 p0 c0 {3,T} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Au/reactions.py b/input/kinetics/libraries/Surface/cathub/Au/reactions.py new file mode 100644 index 0000000000..0f2d08aa51 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Au/reactions.py @@ -0,0 +1,995 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Au" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDI5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 6.005774861492682 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 1, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.548958,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMw""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.913205135409953 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 2, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.825864,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMx""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.9715859375428408 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 3, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.925966,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMy""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.2162486377928872 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +# entry( +# index = 4, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTc4""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.27 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Au", +# facet = "100", +# ) + +# entry( +# index = 5, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.37,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjQ5""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.1 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Au", +# facet = "111", +# ) + +entry( + index = 6, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.58,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIx""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.714 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 7, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.50654,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI1""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.95734 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 8, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.35,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODU2""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.3 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 9, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODkz""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.47 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 10, + label = "CHCH2X <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.61,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA1""", + longDesc = +""" +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.379 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 11, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.43073,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEy""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.55592 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 12, + label = "CH3CH3 + X + X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE3""", + longDesc = +""" +equation : CH3CH3(g) -> CH2CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.24177 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 13, + label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTIz""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.47775 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 14, + label = "CH2CH3X + X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11325,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTU5""", + longDesc = +""" +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.39225 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 15, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTYw""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.52 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 16, + label = "CHCH3X + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTY2""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.534 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 17, + label = "CCH3X + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTY3""", + longDesc = +""" +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.592 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 18, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.41764,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTgx""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.16232 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 19, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTk1""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: CatappTrends2008 +reactionEnergy: 3.29 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 20, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.236,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNA==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.771 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 21, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.59,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA5NA==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.66 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 22, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0OA==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.79 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 23, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5MQ==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.73 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 24, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.24,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5NQ==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.02 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 25, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Ng==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 2.195 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 26, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Nw==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 2.24 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 27, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.622,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2MQ==""", + longDesc = +""" +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.382 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 28, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2NA==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.413 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 29, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(5.61,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2NQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.78 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 30, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQxMA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.558 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 31, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.023,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQxMQ==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.584 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 32, + label = "X + X + CH3CH3 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgy""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.551312217998202 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 33, + label = "X + X + CH3CH3 <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgz""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.4054432074481156 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 34, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98702,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg0""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 3.026444802977494 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 35, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.18554,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg1""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.04833857652556617 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 36, + label = "X + CH2CH2X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1934,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg3""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.5931408107862808 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 37, + label = "X + CHCH2X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.99526,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg4""", + longDesc = +""" +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.275880687404424 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 38, + label = "X + CHCH2X <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96171,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkw""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.2384102700452786 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 39, + label = "CCH2X <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.68195,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkx""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.9649712228710996 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 40, + label = "X + CH2CH3X <=> HX + CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.16988,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk1""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7260147522902116 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 41, + label = "X + CH2CH3X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.68796,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk2""", + longDesc = +""" +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.9160877734830137 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 42, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.51279,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5372573006316088 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 43, + label = "X + CHCH3X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.46076,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk5""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8861924286175054 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 44, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.1243,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9269455594185274 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 45, + label = "X + CCH3X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.80423,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAy""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.1216980193566997 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 46, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.90466,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA4""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.211042316397652 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 47, + label = "X + CHCHX <=> HX + CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11764,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA5""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.159139695810154 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 48, + label = "CCHX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.69633,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjEx""", + longDesc = +""" +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.85651099588722 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Au", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt new file mode 100644 index 0000000000..9d87ec3c69 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt @@ -0,0 +1,165 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 X u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 X u0 p0 c0 {3,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2CHX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 X u0 p0 c0 {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 X u0 p0 c0 {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CO2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} + diff --git a/input/kinetics/libraries/Surface/cathub/Co/reactions.py b/input/kinetics/libraries/Surface/cathub/Co/reactions.py new file mode 100644 index 0000000000..d211b98735 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Co/reactions.py @@ -0,0 +1,449 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Co" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc3""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.5402132053859532 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 1, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.921125,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc4""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.4187509703915566 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 2, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.23393,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc5""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.27656216360628605 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 3, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02141,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDgw""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.10108553350437433 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 4, + label = "X + X + C2H6 <=> HX + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQw""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.460976713366108 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 5, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.96231,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQx""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.7223596861877013 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 6, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.39843,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQz""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3649094003485516 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 7, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.774714,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ0""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8032294734730385 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 8, + label = "CH2CX <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91497,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ4""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3397184606874362 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 9, + label = "X + CH2CX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.97601,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ5""", + longDesc = +""" +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.06677680695429444 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.500269,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjUx""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.04110619850689545 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 11, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02356,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU0""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.13607161937397905 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CHX <=> HX + CH3CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.301346,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU2""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.38336460501886904 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 13, + label = "X + CHCHX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28321,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjY2""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4539271958929021 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 14, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.79,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.15 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +# entry( +# index = 15, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.2,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjMy""", +# longDesc = +# """ +# equation : H** -> ** + H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.79 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Co", +# facet = "1", +# ) + +# entry( +# index = 16, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTg4""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.88 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Co", +# facet = "1", +# ) + +entry( + index = 17, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1Ng==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -1.46 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 18, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1MQ==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.387 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 19, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIwNw==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -3.615 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 20, + label = "CHCX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODQ3""", + longDesc = +""" +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.148 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Co", + facet = "211", +) + +entry( + index = 21, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc5""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: JiangTrends2009 +reactionEnergy: -1.107 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Co", + facet = "211", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt new file mode 100644 index 0000000000..984a0cbd51 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt @@ -0,0 +1,479 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +OCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +OCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2CH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +COHX +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 X u0 p0 c0 {1,T} +4 H u0 p0 c0 {2,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +HCOHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2NX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,D} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} + +CNX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 X u0 p0 c0 {3,D} + +CH2NHX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CHNHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CNHX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2NH2X +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CNH2X +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHNH2X +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +OCH2CH2OX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 O u0 p2 c0 {4,S} {6,S} +6 X u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +OCCH2OX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} +8 X u0 p0 c0 {3,S} + +CHOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +OCHCH2OX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +OCHCHOX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 O u0 p2 c0 {4,S} {6,S} +6 X u0 p0 c0 {5,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +OCCHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 X u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {4,S} + +OCCOX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 X u0 p0 c0 {4,S} +6 O u0 p2 c0 {4,D} + +HCOOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +COOHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HCOOH +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,S} + +CH3CH2OHX +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 O u0 p2 c0 {2,S} {10,S} +4 X u0 p0 c0 +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CHCOX +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CH3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CCX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 X u0 p0 c0 {3,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py new file mode 100644 index 0000000000..815b15254a --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py @@ -0,0 +1,1943 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Cu" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE3""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 2.4981024282751605 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 1, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.08432,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE4""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.1145626170327887 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 2, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.31048,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE5""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.0981904790969566 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 3, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35876,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDIw""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.28039760841056705 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +# entry( +# index = 4, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.45,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTgw""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.45 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 5, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.46,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjU1""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.2 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Cu", +# facet = "111", +# ) + +entry( + index = 6, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.21,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODE4""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.426 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 7, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91665,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI0""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.38834 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 8, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.412 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 9, + label = "CCHX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.8,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODU4""", + longDesc = +""" +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.892 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 10, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.962 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 11, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.88716,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEw""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.29692 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 12, + label = "CH3CH3 + X + X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE2""", + longDesc = +""" +equation : CH3CH3(g) -> CH2CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.05277 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 13, + label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTIx""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.31775 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 14, + label = "CHCH3X + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTQ2""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.694 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 15, + label = "CCH3X + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTQ3""", + longDesc = +""" +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.762 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 16, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.212 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 17, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.35397,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc4""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -0.56893 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 18, + label = "COHX + X <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.73658,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTgz""", + longDesc = +""" +equation : COH* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -1.38782 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 19, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTkw""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: CatappTrends2008 +reactionEnergy: 1.29 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 20, + label = "HCOHX + X <=> HX + COHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.362,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTk2""", + longDesc = +""" +equation : HCOH* -> COH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.6293 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 21, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.729,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyMg==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.679 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 22, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.2198,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzMg==""", + longDesc = +""" +equation : H2COH* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.02776 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 23, + label = "CH3OH + X + X <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzNw==""", + longDesc = +""" +equation : CH3OH(g) -> H3CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -0.03297 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 24, + label = "OCH2X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.84854,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mg==""", + longDesc = +""" +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.27833 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 25, + label = "HCOHX + X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.0631,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mw==""", + longDesc = +""" +equation : HCOH* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -0.18959 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 26, + label = "H3COX + X <=> HX + HCOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.916,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0NQ==""", + longDesc = +""" +equation : H2COH* -> HCOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.49568 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 27, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.47,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA5MA==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.081 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 28, + label = "CH2NX <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEwMw==""", + longDesc = +""" +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.122 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 29, + label = "CNX <=> CX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.04,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEwNw==""", + longDesc = +""" +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.735 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 30, + label = "CH2NHX <=> NHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.12,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0NQ==""", + longDesc = +""" +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.327 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 31, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.46,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Nw==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.151 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 32, + label = "CHNHX <=> CHX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.63,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0OQ==""", + longDesc = +""" +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.832 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 33, + label = "CNHX <=> CX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1MQ==""", + longDesc = +""" +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.41 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 34, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3Ng==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.149 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 35, + label = "CH2NH2X + X <=> CH2X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3OA==""", + longDesc = +""" +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.382 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 36, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.65,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4OA==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.261 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 37, + label = "CNH2X + X <=> CX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5MA==""", + longDesc = +""" +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.255 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 38, + label = "CHNH2X + X <=> CHX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE5NA==""", + longDesc = +""" +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.147 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 39, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI5MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.485 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 40, + label = "OCH3X + X <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.802,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMg==""", + longDesc = +""" +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.582 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 41, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyMQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 0.23 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 42, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.302,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNQ==""", + longDesc = +""" +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.852 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 43, + label = "CH2O + X + X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyOA==""", + longDesc = +""" +equation : CH2O(g) -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.77 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 44, + label = "OCH2X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.437,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyOQ==""", + longDesc = +""" +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.827 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 45, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.215 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 46, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.344,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMw==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.256 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 47, + label = "OCH2X + OCH2X <=> OCH2CH2OX + X + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.203,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1NQ==""", + longDesc = +""" +equation : 2CH2O* -> OCH2CH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.265 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 48, + label = "COX + OCH2X <=> OCCH2OX + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.355,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1Ng==""", + longDesc = +""" +equation : CH2O* + CO* -> OCCH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: 0.13 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 49, + label = "CHOX + OCH2X <=> OCHCH2OX + X + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.374,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1Nw==""", + longDesc = +""" +equation : CH2O* + CHO* -> OCHCH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.19 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 50, + label = "CHOX + CHOX <=> OCHCHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.564,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1OA==""", + longDesc = +""" +equation : 2CHO* -> OCHCHO* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.513 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 51, + label = "COX + CHOX <=> OCCHOX + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.675,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1OQ==""", + longDesc = +""" +equation : CHO* + CO* -> OCCHO* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: 0.115 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 52, + label = "COX + COX <=> OCCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.546,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2MA==""", + longDesc = +""" +equation : 2CO* -> OCCO* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: 1.164 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 53, + label = "COOHX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mw==""", + longDesc = +""" +equation : COOH* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.12 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 54, + label = "HCOOX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3NA==""", + longDesc = +""" +equation : HCOO* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.88 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 55, + label = "HCOOH + X + X <=> HX + COOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4Mw==""", + longDesc = +""" +equation : HCOOH(g) -> COOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.37 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 56, + label = "HCOOH + X + X <=> HX + HCOOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5Mg==""", + longDesc = +""" +equation : HCOOH(g) -> HCOO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.49 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 57, + label = "COOHX + X <=> COX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.47,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5NA==""", + longDesc = +""" +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.04 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 58, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.12091,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODQ=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.841445686907 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 59, + label = "X + H3COX <=> HX + HCOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.25609,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2OTA=""", + longDesc = +""" +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.794752854956 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 60, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.757345,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTI=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.462904163811 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 61, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDA=""", + longDesc = +""" +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.808352084743 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 62, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83774,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDY=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.43196893361 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 63, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.7766,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTI=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.39871369587 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 64, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTg=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.14904066645 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 65, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.817666,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjQ=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.147889523942 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 66, + label = "X + HCOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.652308,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NzA=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0620320937887 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 67, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.74353,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODg=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.16265050872 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 68, + label = "X + X + CH3OH <=> HX + OCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.14986,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTQ=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH3O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.111993965489 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 69, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.26379,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDA=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.778376295086 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 70, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.58465,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDY=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.21806605329 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 71, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTI=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.358847419178 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 72, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTg=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.31315701955 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 73, + label = "X + CH3COX <=> COX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3472,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjQ=""", + longDesc = +""" +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.456081929442 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 74, + label = "X + HCOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1699,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzA=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.3749426133 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 75, + label = "X + X + CH3OH <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzY=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH2OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.11924855364 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 76, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.34269,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDI=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.900020914371 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 77, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.291921,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDg=""", + longDesc = +""" +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.586327319179 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 78, + label = "X + X + CH3CH3 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjkz""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.4629379389225505 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 79, + label = "X + X + CH3CH3 <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk0""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.0548785937717184 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 80, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.35735,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk2""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3050979267572984 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 81, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.24624,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk3""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.1042981073842384 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 82, + label = "X + CH2CH2X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82807,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk4""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8961016586399637 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 83, + label = "X + CHCH2X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.66138,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk5""", + longDesc = +""" +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.46204605273669586 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 84, + label = "CHCH2X <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.02293,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAw""", + longDesc = +""" +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7036713479319587 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 85, + label = "CCH2X <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.93855,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAy""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.4225787257310003 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 86, + label = "X + CH2CH3X <=> HX + CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.4683,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA2""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8888453345280141 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 87, + label = "X + CH2CH3X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.84405,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA3""", + longDesc = +""" +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3445733119151555 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 88, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.06802,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA5""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.18404549540719017 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 89, + label = "X + CHCH3X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.949978,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEw""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.25942545384168625 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 90, + label = "X + CHCH3X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.47684,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEx""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9512028765748255 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 91, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.44964,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEy""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3866660943021998 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 92, + label = "X + CCH3X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44767,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEz""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8727308532688767 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 93, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.22937,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzE5""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8374706126051024 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 94, + label = "X + CHCHX <=> HX + CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81452,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIw""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6426848868140951 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 95, + label = "X + CCHX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61752,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIx""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6985681600053795 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Cu", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt new file mode 100644 index 0000000000..dce2a126a0 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt @@ -0,0 +1,44 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +X +1 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Fe/reactions.py b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py new file mode 100644 index 0000000000..eccb782cee --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py @@ -0,0 +1,149 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Fe" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.743,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4NQ==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.601 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Fe", + facet = "111", +) + +entry( + index = 1, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4NA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.83 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Fe", + facet = "211", +) + +entry( + index = 2, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.769,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAwNQ==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.206 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Fe", + facet = "211", +) + +# entry( +# index = 3, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.01,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTk3""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -3.01 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Fe", +# facet = "110", +# ) + +entry( + index = 4, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.437,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIyNg==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -2.357 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Fe", + facet = "211", +) + +entry( + index = 5, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.651,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM3OA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.693 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Fe", + facet = "111", +) + +# entry( +# index = 6, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.24,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjQy""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: 0.14 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Fe", +# facet = "110", +# ) + diff --git a/input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt new file mode 100644 index 0000000000..b693240e1e --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt @@ -0,0 +1,408 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CCHX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +9 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +CH2OX +1 X u0 p0 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CHOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +CH3CHOHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,S} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CH3CH2OHX +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 O u0 p2 c0 {2,S} {10,S} +4 X u0 p0 c0 +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CHCOX +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CHOHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCOX +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} + +CH3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 X u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCX +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHCX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py new file mode 100644 index 0000000000..d6dcf87201 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py @@ -0,0 +1,1255 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Ir" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06909,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM2""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3886408756370656 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.0236,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM3""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4265471497201361 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.624285,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc2""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.19950162136228755 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.798054,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc3""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.08546864375239238 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.823245,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc4""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.04756236966932192 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.717608,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc5""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.2957824363547843 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.503287,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgw""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.07162934209918603 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0287883,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgx""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.5600406206503976 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.621615,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgy""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.01709664033842273 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.503581,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgz""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.17659072461538017 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02994,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg0""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3478546847763937 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.458037,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg1""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.19801220629597083 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.481415,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg2""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.1385119303886313 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTY5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.8814068303618114 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75397,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcw""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.05891428131144494 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3199,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcx""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.18279805741622113 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57614,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcy""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.38782822457142174 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +# entry( +# index = 17, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.03,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTk4""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -3.03 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Ir", +# facet = "100", +# ) + +# entry( +# index = 18, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.52,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjYw""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: 0.08 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Ir", +# facet = "111", +# ) + +entry( + index = 19, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAwNw==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.39 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 20, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.09,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mw==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.296 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 21, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE2MA==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.133 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 22, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3OQ==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.624 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 23, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI0OA==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.287 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 24, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMzMA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.98 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 25, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.262 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 26, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4Ng==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.353 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 27, + label = "CH2OX <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.351287,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODA=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.316192416656 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 28, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.839979,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDg=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.266212585448 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 29, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.110985,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzY=""", + longDesc = +""" +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.39909469038 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 30, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.919243,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDI=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.319209274894 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 31, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.596339,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDg=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.13389202037 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 32, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.615902,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTQ=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.309427870423 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 33, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.538456,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjA=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0238096217799 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 34, + label = "X + CHOHX + X <=> HX + HCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.240653,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjY=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0763999772098 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 35, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.30849,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODQ=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.56748445546 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 36, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.253066,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTY=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.685817585196 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 37, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDg=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.301264386871 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 38, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTQ=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.341271177429 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 39, + label = "X + CHOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.534351,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjY=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.25799263829 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 40, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.235587,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDQ=""", + longDesc = +""" +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.13453182805 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 41, + label = "X + X + C2H6 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAy""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.19178910719347186 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 42, + label = "X + X + C2H6 <=> HX + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAz""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.05811311010620557 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 43, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1588,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA0""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.8858352111710701 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 44, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.68979,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA2""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4839631227077916 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 45, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.528871,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA3""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.0663389757683035 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 46, + label = "X + CH2CHX <=> HX + CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.40576,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA4""", + longDesc = +""" +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3881636049191002 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 47, + label = "X + CH2CHX <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.989262,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEw""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.20538786082761362 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 48, + label = "CH2CX <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.33021,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEx""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8390631260117516 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 49, + label = "X + CH2CX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.85191,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEy""", + longDesc = +""" +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8588864159537479 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 50, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.752948,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE0""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.013588685396825895 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 51, + label = "X + CH3CH2X <=> HX + CH3CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.598188,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE1""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.07499675409053452 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 52, + label = "X + CH3CH2X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.24015,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE2""", + longDesc = +""" +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3020252171845641 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 53, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.661663,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.02224646374816075 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 54, + label = "X + CH3CHX <=> HX + CH3CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0948204,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE5""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.7197727678285446 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 55, + label = "X + CH3CHX <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.08535,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIw""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.26793254908989184 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 56, + label = "X + CH3CX + X <=> HX + CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.08946,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.30936269916128367 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 57, + label = "X + CH3CX <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.22496,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIy""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9800766050757375 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 58, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.33398,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI4""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3669100165425334 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 59, + label = "X + CHCHX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81894,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI5""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6761106718913652 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 60, + label = "X + CHCX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.65809,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMw""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8992872954113409 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 61, + label = "CHCX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.47737,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMx""", + longDesc = +""" +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.5147843020968139 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ir", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt new file mode 100644 index 0000000000..8bfadd857d --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt @@ -0,0 +1,343 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CCHX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +9 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CCX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 X u0 p0 c0 {3,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2CHX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 X u0 p0 c0 {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3CH2X +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 X u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Ni/reactions.py b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py new file mode 100644 index 0000000000..9255d6bbfd --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py @@ -0,0 +1,973 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Ni" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26059,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM0""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.7517773376312107 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26435,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM1""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.7864103543106467 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.661272,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcw""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.02355594263644889 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.593841,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcx""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.10424327419605106 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.821482,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcy""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.13887629087548703 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.866629,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcz""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.16559174715075642 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.0862,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY5""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.4062395661021583 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.259606,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcw""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.5122143005137332 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.890804,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcx""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.014683943009003997 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.800034,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcy""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.10177152807591483 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.07075,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcz""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.3029850176535547 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.632666,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc0""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.42183345777448267 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.30254,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc1""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.7327017493080348 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQx""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.1855541625409387 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.37574,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQy""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.21205641888082027 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26748,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQz""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.43229761422844604 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2876,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQ0""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: 0.2404461249243468 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 17, + label = "X + C2H4 + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg0""", + longDesc = +""" +equation : C2H4(g) + * -> CH2CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.5288464656041469 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 18, + label = "X + X + C2H6 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg1""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.7371855372330174 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 19, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.74953,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg3""", + longDesc = +""" +equation : CC* + * -> 2.0C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.6147098822402768 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 20, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.36642,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg5""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8267307222122326 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 21, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.93575,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDkw""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.5508780274540186 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 22, + label = "X + CH2CX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12524,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk1""", + longDesc = +""" +equation : CH2C* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.26397363271098584 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 23, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.584182,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk3""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.10619617166230455 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 24, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02758,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAw""", + longDesc = +""" +equation : CH3CH* -> CH2CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.14582764927763492 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 25, + label = "X + CH3CHX <=> HX + CH3CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.269593,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAy""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.4990681626368314 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 26, + label = "X + CH3CHX <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03948,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAz""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.21834258898161352 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 27, + label = "X + CH3CX <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.33801,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTA1""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.3264034537714906 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 28, + label = "X + CHCHX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3239,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTEy""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.460808478994295 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 29, + label = "CHCX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.55749,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTE0""", + longDesc = +""" +equation : CHC* + * -> CH* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.6411460828967392 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 30, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.18,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNA==""", + longDesc = +""" +equation : CO* -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.48 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 31, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM3MQ==""", + longDesc = +""" +equation : H2O(g) -> OH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.921 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 32, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE2NQ==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -1.065 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 33, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTg1""", + longDesc = +""" +equation : CO2(g) -> CO* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: CatappTrends2008, +reactionEnergy: -0.38 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +# entry( +# index = 34, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.94,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTkz""", +# longDesc = +# """ +# equation : H(g) + * -> H*, +# dft_code : DACAPO, +# dftFunctional : PW91, +# pubId: FerrinHydrogen2012, +# reactionEnergy: -2.94 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Ni", +# facet = "111", +# ) + +entry( + index = 35, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.34,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mw==""", + longDesc = +""" +equation : NH3* -> NH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.445 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 36, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.34,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODMy""", + longDesc = +""" +equation : CH2* -> CH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.351 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 37, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.84,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEyNg==""", + longDesc = +""" +equation : NH2* -> NH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.271 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 38, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA3Ng==""", + longDesc = +""" +equation : NH* -> H* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.295 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +# entry( +# index = 39, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.49,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjU2""", +# longDesc = +# """ +# equation : H** -> H** + **, +# dft_code : DACAPO, +# dftFunctional : PW91, +# pubId: FerrinHydrogen2012, +# reactionEnergy: 0.11 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Ni", +# facet = "100", +# ) + +entry( + index = 40, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI3Mg==""", + longDesc = +""" +equation : NO* -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -0.91 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 41, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.67,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4MA==""", + longDesc = +""" +equation : H2O* -> OH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.6 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 42, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODEz""", + longDesc = +""" +equation : CH* -> C* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.593 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 43, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1NQ==""", + longDesc = +""" +equation : CO(g) -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -1.207 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 44, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIxMw==""", + longDesc = +""" +equation : NO(g) -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -3.145 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 45, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.174,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAxNw==""", + longDesc = +""" +equation : OH* -> H* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.251 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 46, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODc4""", + longDesc = +""" +equation : CH3* -> CH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.325 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 47, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTM2""", + longDesc = +""" +equation : CH4(g) -> CH3* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.035 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ni", + facet = "211", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt new file mode 100644 index 0000000000..7b20b5d5be --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt @@ -0,0 +1,474 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CCHX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +9 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +HCOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +COOHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HCOOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +HCOOH +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CHOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +CHOHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,S} + +CH3CH2OHX +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 O u0 p2 c0 {2,S} {10,S} +4 X u0 p0 c0 +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CHCOX +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CH3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 X u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCX +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py new file mode 100644 index 0000000000..3286ea58cb --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py @@ -0,0 +1,1701 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Pd" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26699,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI4""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.575621450872859 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20054,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI5""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.5531115138728637 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.958837,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU5""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.03095308519550599 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.901739,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYw""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.05346302219550125 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28206,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYx""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4294684278429486 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17456,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM0""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.36504887795308605 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.30475,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM2""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4804277306247968 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.509346,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM3""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.47169274036423303 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.05558,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM4""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.18439372497959994 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.977892,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM5""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.10442232500645332 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.37933,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQw""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.48558306336053647 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.865005,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQx""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.032313382282154635 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.874132,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQy""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.005748404830228537 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTkz""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 1.1274242823128588 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20085,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk0""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.20887132629286498 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.39259,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk1""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.5828880041954108 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.13868,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk2""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.24122035686741583 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +# entry( +# index = 17, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTkw""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.88 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 18, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.15,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjM4""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.07 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Pd", +# facet = "100", +# ) + +entry( + index = 19, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.38,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODEy""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.389 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 20, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODM3""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.16 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 21, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.325 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 22, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.525 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 23, + label = "HCOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.12419,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc1""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.93555 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 24, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.84,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTkx""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: CatappTrends2008 +reactionEnergy: 0.74 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 25, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyMA==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.787 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 26, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.68363,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyOQ==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.14124 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 27, + label = "CH3OH + X + X <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzNg==""", + longDesc = +""" +equation : CH3OH(g) -> H3CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 0.12029 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 28, + label = "OCH2X + X <=> HX + HCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.55559,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0MQ==""", + longDesc = +""" +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.42032 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 29, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA3OA==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.24 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 30, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0MQ==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.72 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 31, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3Nw==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.47 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 32, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.86,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4OQ==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.14 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 33, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.725 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 34, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNw==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.213 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 35, + label = "OCH3X + X <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.792,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMQ==""", + longDesc = +""" +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.682 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 36, + label = "CH2O + X + X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNw==""", + longDesc = +""" +equation : CH2O(g) -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.48 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 37, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.77,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM0MQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.03 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 38, + label = "OCH2X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.827,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM0NQ==""", + longDesc = +""" +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.967 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 39, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.41,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1NQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.93 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 40, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.542 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 41, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.263,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMQ==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.623 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 42, + label = "COOHX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2Mg==""", + longDesc = +""" +equation : COOH* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.11 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 43, + label = "HCOOX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2NQ==""", + longDesc = +""" +equation : HCOO* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.23 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 44, + label = "HCOOH + X + X <=> HX + COOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4MA==""", + longDesc = +""" +equation : HCOOH(g) -> COOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.71 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 45, + label = "HCOOH + X + X <=> HX + HCOOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4OQ==""", + longDesc = +""" +equation : HCOOH(g) -> HCOO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.58 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 46, + label = "COOHX + X <=> COX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.99,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5OA==""", + longDesc = +""" +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.17 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 47, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.278261,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2Nzk=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.669513815839 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 48, + label = "X + H3COX <=> HX + CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.14806,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODU=""", + longDesc = +""" +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0872325574892 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 49, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.829756,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDc=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.00665291154291 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 50, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.579256,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzU=""", + longDesc = +""" +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.38272758649 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 51, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.905763,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDE=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.159325992863 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 52, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.587563,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDc=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.971622912111 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 53, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTM=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.285073612758 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 54, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.987333,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTk=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0322436545102 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 55, + label = "X + CHOHX + X <=> HX + HCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.745581,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjU=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.336259860749 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 56, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.26603,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODM=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.310304961371 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 57, + label = "X + X + CH3OH <=> HX + OCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODk=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH3O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0270354634558 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 58, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.31418,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTU=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.591018902109 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 59, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.63932,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDE=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0922442823648 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 60, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDc=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.219558597761 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 61, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTM=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.278231514079 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 62, + label = "X + CH3COX <=> COX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.15951,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTk=""", + longDesc = +""" +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.531420322484 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 63, + label = "X + CHOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26775,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjU=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.2931777755 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 64, + label = "X + X + CH3OH <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzE=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH2OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.239356853213 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 65, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.772732,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzc=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0327335274633 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 66, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.123846,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDM=""", + longDesc = +""" +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.23463251346 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 67, + label = "X + X + C2H6 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU0""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6041198234306648 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 68, + label = "X + X + C2H6 <=> HX + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU1""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.17933295961120166 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 69, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.44606,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU2""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6488743204099592 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 70, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.16968,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU4""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.1759970808634534 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 71, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41309,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU5""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.47487574466504157 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 72, + label = "CH2CHX <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.5494,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYx""", + longDesc = +""" +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.34357292045024224 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 73, + label = "X + CH2CHX <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.838373,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYy""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.05395269344444387 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 74, + label = "X + CH2CX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54202,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY0""", + longDesc = +""" +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6825931721250527 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 75, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.813907,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY2""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.11240853095659986 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 76, + label = "X + CH3CH2X <=> HX + CH3CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12727,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY3""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.23159290081821382 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 77, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02958,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcw""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.13087431289022788 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 78, + label = "X + CH3CHX <=> HX + CH3CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488743,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcx""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6138357845484279 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 79, + label = "X + CH3CX + X <=> HX + CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.53876,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcz""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5836934612016194 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 80, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.71709,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgw""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.03997719814651646 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 81, + label = "X + CHCHX <=> HX + CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.52152,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgx""", + longDesc = +""" +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5755292293324601 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 82, + label = "X + CHCX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.77467,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgy""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8680141349323094 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 83, + label = "CHCX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.70036,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgz""", + longDesc = +""" +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.1582061083172448 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt new file mode 100644 index 0000000000..d62c775480 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt @@ -0,0 +1,563 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CCHX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +9 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +COHX +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 X u0 p0 c0 {1,T} +4 H u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CHOHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CHOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +OCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +CCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +OCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CH2CH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CNX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 X u0 p0 c0 {3,D} + +CH2NX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {6,D} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} + +CNHX +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHNHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 N u0 p1 c0 {1,S} {4,S} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH2NHX +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,S} {7,S} +4 X u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2NH2X +1 X u0 p0 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CNH2X +1 X u0 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 N u0 p1 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CHNH2X +1 X u0 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +COOHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {2,S} + +HCOOX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +HCOOH +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +CH3CHOX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,S} + +CH3CH2OHX +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 O u0 p2 c0 {2,S} {10,S} +4 X u0 p0 c0 +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CHCOX +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 X u0 p0 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH2COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +CH3COX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 X u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CCX +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} + +CHCHX +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 X u0 p0 c0 {1,D} +4 X u0 p0 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py new file mode 100644 index 0000000000..4012e46490 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py @@ -0,0 +1,2201 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Rh" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.974198,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI3""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.484577874885872 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.550722,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU0""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.026360075717093423 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.700106,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU1""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.005596157134277746 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.684996,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU2""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.004073408083058894 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.00171,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc0""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4830551258346531 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.682596,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjIy""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.12046479637501761 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.54571,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI0""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.04435387544799596 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0503398,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI1""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.6454775631427765 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.674647,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI2""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.10377891184180044 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.605486,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI3""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.07203751284396276 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.983203,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI4""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3325148113653995 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.368631,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI5""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3678347794339061 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.332235,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjMw""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.2876458244572859 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAx""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.9159455611079466 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.46328,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAy""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.08934354869415984 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17609,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAz""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.28173117034020834 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.24014,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTA0""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.19994272661278956 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 17, + label = "X + OHX <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.27244,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDA5NQ==""", + longDesc = +""" +equation : OH* + * -> H* + O* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.0285929070378 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 18, + label = "X + COHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDA5Nw==""", + longDesc = +""" +equation : COH* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.733560028253 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 19, + label = "X + CHX <=> CX + HX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", + longDesc = +""" +equation : CH* + * -> C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: 0.459500019555 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 20, + label = "X + COHX <=> CX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDExOQ==""", + longDesc = +""" +equation : COH* + * -> OH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: 0.676739118877 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 21, + label = "X + CHOHX <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.833567,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDEyNw==""", + longDesc = +""" +equation : CHOH* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.44748272351 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +# entry( +# index = 22, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTg5""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.88 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Rh", +# facet = "100", +# ) + +# entry( +# index = 23, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.52,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjU5""", +# longDesc = +# """ +# equation : H** -> H** + ** +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.12 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Rh", +# facet = "111", +# ) + +entry( + index = 24, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODEx""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.424 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 25, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.08661,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIy""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.00534 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 26, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.78,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODM4""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.242 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 27, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.17 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 28, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.35294,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA4""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.26608 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 29, + label = "CH3CH3 + X + X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEz""", + longDesc = +""" +equation : CH3CH3(g) -> CH2CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.03023 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 30, + label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE4""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.05775 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 31, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.52 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 32, + label = "CH2CH3X + X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.13325,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTM4""", + longDesc = +""" +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.13775 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 33, + label = "CCH3X + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.15,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTM5""", + longDesc = +""" +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.138 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 34, + label = "CHCH3X + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTQ1""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.116 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 35, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(-0.00361,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTcz""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -1.16342 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 36, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTg0""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: CatappTrends2008 +reactionEnergy: -0.47 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 37, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.094,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAxMw==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.153 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 38, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.67499,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyOA==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.04646 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 39, + label = "CH3OH + X + X <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzNA==""", + longDesc = +""" +equation : CH3OH(g) -> H3CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.64978 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 40, + label = "OCH2X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.41239,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0MA==""", + longDesc = +""" +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.04926 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 41, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA2OA==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.142 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 42, + label = "CNX <=> CX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA4MQ==""", + longDesc = +""" +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.115 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 43, + label = "CH2NX <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA4Mw==""", + longDesc = +""" +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.178 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 44, + label = "CNHX <=> CX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEzMg==""", + longDesc = +""" +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.16 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 45, + label = "CHNHX <=> CHX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEzMw==""", + longDesc = +""" +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.658 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 46, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.66,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEzNQ==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.288 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 47, + label = "CH2NHX <=> NHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE0MA==""", + longDesc = +""" +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.017 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 48, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE2Nw==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.2 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 49, + label = "CH2NH2X + X <=> CH2X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3MA==""", + longDesc = +""" +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.458 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 50, + label = "CNH2X + X <=> CX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE3Mg==""", + longDesc = +""" +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.365 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 51, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4NQ==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.29 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 52, + label = "CHNH2X + X <=> CHX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Ng==""", + longDesc = +""" +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.803 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 53, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIyNA==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -2.845 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 54, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI0Mw==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.177 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 55, + label = "CH2O + X + X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI3NA==""", + longDesc = +""" +equation : CH2O(g) -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.34 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 56, + label = "OCH3X + X <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.302,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mw==""", + longDesc = +""" +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.378 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 57, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwMg==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.83 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 58, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.532,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNA==""", + longDesc = +""" +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.458 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 59, + label = "OCH2X <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.737,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwOA==""", + longDesc = +""" +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.373 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 60, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxOQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.69 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 61, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.111 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 62, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM5Ng==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.216 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 63, + label = "COOHX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.01,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM2Nw==""", + longDesc = +""" +equation : COOH* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.54 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 64, + label = "HCOOX <=> HX + CO2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3Ng==""", + longDesc = +""" +equation : HCOO* -> CO2(g) + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.95 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 65, + label = "HCOOH + X + X <=> HX + COOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM3Nw==""", + longDesc = +""" +equation : HCOOH(g) -> COOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -1.45 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 66, + label = "HCOOH + X + X <=> HX + HCOOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM4NQ==""", + longDesc = +""" +equation : HCOOH(g) -> HCOO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -1.86 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 67, + label = "COOHX + X <=> COX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.81,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM5Ng==""", + longDesc = +""" +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.75 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 68, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.144257,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODI=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.479880530562 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 69, + label = "X + H3COX <=> HX + CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.709407,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODg=""", + longDesc = +""" +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0182726491184 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 70, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.831919,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTA=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.104949686211 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 71, + label = "X + CH2X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.166615,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzg=""", + longDesc = +""" +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.462197484158 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 72, + label = "X + CH3CH2OHX <=> HX + CH3CHOHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.957171,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDQ=""", + longDesc = +""" +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.23590161957 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 73, + label = "CHCOX <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.385454,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTA=""", + longDesc = +""" +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.957455644646 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 74, + label = "X + CH3X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTY=""", + longDesc = +""" +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.179012545617 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 75, + label = "X + CH2COX <=> HX + CHCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488103,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjI=""", + longDesc = +""" +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.155870691146 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 76, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.578261,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njg=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.379400858597 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 77, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.06646,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODY=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.565513398789 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 78, + label = "X + X + CH3OH <=> HX + OCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTI=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH3O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.387903736148 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 79, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.223758,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTg=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.586442627391 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 80, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54346,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDQ=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0151746329211 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 81, + label = "X + X + H2O <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTA=""", + longDesc = +""" +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.11905627232 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 82, + label = "X + X + CH4 <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTY=""", + longDesc = +""" +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.303046392452 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 83, + label = "X + CH3COX <=> COX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20669,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjI=""", + longDesc = +""" +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.264534255286 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 84, + label = "X + CHOHX <=> CHX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.744287,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjg=""", + longDesc = +""" +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.47260447836 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 85, + label = "X + X + CH3OH <=> HX + H3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzQ=""", + longDesc = +""" +equation : CH3OH(g) + 2.0* -> CH2OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.223686904996 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 86, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.82826,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDA=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.245331725106 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 87, + label = "X + CHOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.350006,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDY=""", + longDesc = +""" +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.984073141182 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 88, + label = "X + C2H4 + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAy""", + longDesc = +""" +equation : C2H4(g) + * -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.7351978815859184 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 89, + label = "X + X + CH3CH3 <=> CH3X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAz""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> 2.0CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5125052125076763 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 90, + label = "X + X + CH3CH3 <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA0""", + longDesc = +""" +equation : C2H6(g) + 2.0* -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.17133138378267176 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 91, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.53126,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA1""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.20608154707588255 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 92, + label = "CH2CH2X <=> CH2X + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.54306,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA3""", + longDesc = +""" +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6322633344680071 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 93, + label = "X + CH2CH2X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.738977,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA4""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.20771620294544846 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 94, + label = "CHCH2X <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.0664,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEw""", + longDesc = +""" +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.0399247482419014 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 95, + label = "X + CHCH2X <=> HX + CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.663536,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEx""", + longDesc = +""" +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3282188284501899 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 96, + label = "CCH2X <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.18214,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEy""", + longDesc = +""" +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9910055136424489 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 97, + label = "X + CH2CH3X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.744122,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE1""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.049086685554357246 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 98, + label = "X + CH2CH3X <=> HX + CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.629995,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE2""", + longDesc = +""" +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.034086953703081235 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 99, + label = "X + CH2CH3X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.90247,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE3""", + longDesc = +""" +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4621752388193272 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 100, + label = "CHCH3X + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.05531,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE4""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.08317363925743848 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 101, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.731431,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE5""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.12454256368800998 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 102, + label = "X + CHCH3X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.373539,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIw""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6520108407130465 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 103, + label = "X + CHCH3X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.37393,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIx""", + longDesc = +""" +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.03638359461911023 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 104, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02792,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIy""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.29585857308120467 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 105, + label = "X + CCH3X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60937,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIz""", + longDesc = +""" +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.1658626766584348 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 106, + label = "CHCHX <=> CHX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.30823,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODI5""", + longDesc = +""" +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.1761777995270677 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 107, + label = "X + CCHX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.51219,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMx""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6428791760408785 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 108, + label = "CCHX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.23943,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMy""", + longDesc = +""" +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.11343780157039873 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt new file mode 100644 index 0000000000..ba77dfe981 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt @@ -0,0 +1,349 @@ +X +1 X u0 p0 c0 + +CH3CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 X u0 p0 c0 + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,D} +10 H u0 p0 c0 {3,S} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 X u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CCHX +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} +8 X u0 p0 c0 {3,D} +9 H u0 p0 c0 {3,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 X u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CCX +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 X u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 X u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2X +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CHCX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +CHX +1 C u0 p0 c0 {2,T} {3,S} +2 X u0 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +H2OX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 N u0 p1 c0 {2,S} {3,D} +2 X u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCHX +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 X u0 p0 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,S} + +COX +1 C u0 p0 c0 {2,D} {3,D} +2 X u0 p0 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +CH3CH2CH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Ru/reactions.py b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py new file mode 100644 index 0000000000..86b18ce393 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py @@ -0,0 +1,1069 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_Ru" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.11028,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMy""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4599756545503624 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06968,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMz""", + longDesc = +""" +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.5354069711756893 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.361299,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY2""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.58390704516205 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.670956,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY3""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3580729676177725 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.730552,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY4""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.4335042842430994 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 5, + label = "X + CH3CHCH3X <=> HX + CH3CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.409265,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY5""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.22707831807201728 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 6, + label = "X + CH3CHCH2X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.832106,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU4""", + longDesc = +""" +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.16400872496888041 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 7, + label = "X + CH3CH2CHX <=> HX + CH3CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.301372,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU5""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.78489073459059 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 8, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.978038,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYw""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.07723842468112707 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 9, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.604233,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYx""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3704346911399625 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.786158,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYy""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.14182056253775954 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 11, + label = "X + CH3CHCHX <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.502499,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYz""", + longDesc = +""" +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.5163428117230069 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3CCH2X <=> HX + CH3CCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.35563,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY0""", + longDesc = +""" +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.6554065889795311 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 13, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA1""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -2.2666972180013545 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 14, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.63202,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA2""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.2800821603741497 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 15, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.55264,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA3""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.09356947685591877 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 16, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45343,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA4""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.42841903946828097 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 17, + label = "X + C2H4 + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ2""", + longDesc = +""" +equation : C2H4(g) + * -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.7945991106244037 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 18, + label = "CCX <=> CX + CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.85683,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ5""", + longDesc = +""" +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.5588730724994093 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 19, + label = "H2 + CH2CH2X <=> HX + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.31298,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUw""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6562388776510488 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 20, + label = "X + CH2CH2X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.487823,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUy""", + longDesc = +""" +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.14671644114423543 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 21, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.507428,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODU5""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.22482413685065694 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 22, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.10553,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYy""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.04212696563627105 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 23, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.473332,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYz""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.18884340676595457 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 24, + label = "X + CH3CHX <=> HX + CH3CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.245878,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODY0""", + longDesc = +""" +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.45064788387389854 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 25, + label = "X + CHCX <=> HX + CCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.48519,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODc1""", + longDesc = +""" +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5423622925300151 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 26, + label = "CH3CH2X + X <=> CH2X + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.27,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTQx""", + longDesc = +""" +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.311 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 27, + label = "CHCX <=> CX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODUz""", + longDesc = +""" +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.032 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ru", + facet = "211", +) + +# entry( +# index = 28, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.08,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjIx""", +# longDesc = +# """ +# equation : H** -> ** + H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -0.94 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "Ru", +# facet = "1", +# ) + +entry( + index = 29, + label = "OCHX <=> OX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODQx""", + longDesc = +""" +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.878 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 30, + label = "NH3X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE2Ng==""", + longDesc = +""" +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: -0.45 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "0001step", +) + +entry( + index = 31, + label = "CHX + X <=> CX + HX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODA5""", + longDesc = +""" +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.031 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 32, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxNA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.19 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +# entry( +# index = 33, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.97,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NTk0""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -2.97 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "Ru", +# facet = "1", +# ) + +entry( + index = 34, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIzMQ==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.767 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 35, + label = "H2OX + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.946,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM5NQ==""", + longDesc = +""" +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.043 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 36, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODMz""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.512 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 37, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.7,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODcy""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.001 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 38, + label = "CH3CHX + X <=> CHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.97,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTMw""", + longDesc = +""" +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.816 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 39, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTMy""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.291 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 40, + label = "OHX + X <=> HX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.119,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAxNA==""", + longDesc = +""" +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.698 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 41, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIwMg==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -3.985 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 42, + label = "NH3 + X + X <=> HX + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTE1OA==""", + longDesc = +""" +equation : NH3(g) -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.392 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 43, + label = "NHX + X <=> HX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA1OQ==""", + longDesc = +""" +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: 0.0 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "0001step", +) + +entry( + index = 44, + label = "CH3CX + X <=> CX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTM1""", + longDesc = +""" +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.308 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 45, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4NA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.25 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 46, + label = "CH2CX <=> CX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.36,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODgz""", + longDesc = +""" +equation : CCH2* -> CH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.047 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 47, + label = "CH2CHX <=> CHX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODg0""", + longDesc = +""" +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.411 eV + +A factor estimation = kb*298/h/10 s^-1 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 48, + label = "CH3CH2CH3 + X + X <=> CH3X + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTE1""", + longDesc = +""" +equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.439 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 49, + label = "NH2X + X <=> HX + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.43,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTEyMw==""", + longDesc = +""" +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: -0.87 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "1", +) + +entry( + index = 50, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.61,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI2NQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -1.02 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "110", +) + +entry( + index = 51, + label = "CO2 + X + X <=> OX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTcy""", + longDesc = +""" +equation : CO2(g) -> CO* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: JiangTrends2009 +reactionEnergy: -1.477 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 52, + label = "X + NH3 <=> NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODA1""", + longDesc = +""" +equation : NH3(g) + * -> NH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: -0.42 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "Ru", + facet = "1", +) + diff --git a/input/kinetics/libraries/Surface/cathub/W/dictionary.txt b/input/kinetics/libraries/Surface/cathub/W/dictionary.txt new file mode 100644 index 0000000000..0dfe8baa35 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/W/dictionary.txt @@ -0,0 +1,37 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +HX +1 X u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NHX +1 N u0 p1 c0 {2,D} {3,S} +2 X u0 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} + +NH2X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 X u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3X +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 + +H +multiplicity 2 +1 H u1 p0 c0 + diff --git a/input/kinetics/libraries/Surface/cathub/W/reactions.py b/input/kinetics/libraries/Surface/cathub/W/reactions.py new file mode 100644 index 0000000000..e004113a02 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/W/reactions.py @@ -0,0 +1,129 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "cathub_W" +shortDesc = "" +longDesc = """ + +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.824935,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDUz""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -4.322079935518559 eV + +A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +""", + metal = "W", + facet = "211", +) + +entry( + index = 1, + label = "HX + NX <=> X + NHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.26905,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU0""", + longDesc = +""" +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.42867394210770726 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "W", + facet = "211", +) + +entry( + index = 2, + label = "HX + NHX <=> X + NH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.74919,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU1""", + longDesc = +""" +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.6058041401265655 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "W", + facet = "211", +) + +entry( + index = 3, + label = "HX + NH2X <=> X + NH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1428,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU2""", + longDesc = +""" +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 1.0558742582506966 eV + +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +""", + metal = "W", + facet = "211", +) + +# entry( +# index = 4, +# label = "HX <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.05,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjE3""", +# longDesc = +# """ +# equation : H** -> ** + H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -1.81 eV + +# A factor estimation = kb*298/h/10 s^-1 +# """, +# metal = "W", +# facet = "110", +# ) + +# entry( +# index = 5, +# label = "H + X <=> HX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.58,'eV/molecule'), T0=(1,'K')), +# shortDesc = """cathub_id:UmVhY3Rpb246NjA0""", +# longDesc = +# """ +# equation : H(g) + * -> H* +# dft_code : DACAPO +# dftFunctional : PW91 +# pubId: FerrinHydrogen2012 +# reactionEnergy: -3.58 eV + +# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +# """, +# metal = "W", +# facet = "100", +# ) + From b0f5ab1963c0b36ba6e86cffe9c48eede3b4adcb Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 14 Jul 2021 17:32:31 -0400 Subject: [PATCH 04/11] re-estimation of A factors cathub kinetics libraries --- .../libraries/Surface/cathub/Ag/reactions.py | 748 ++++++++------- .../libraries/Surface/cathub/Au/reactions.py | 400 ++++---- .../libraries/Surface/cathub/Co/reactions.py | 164 ++-- .../libraries/Surface/cathub/Cu/reactions.py | 834 ++++++++-------- .../libraries/Surface/cathub/Fe/reactions.py | 75 +- .../libraries/Surface/cathub/Ir/reactions.py | 505 +++++----- .../libraries/Surface/cathub/Ni/reactions.py | 345 ++++--- .../libraries/Surface/cathub/Pd/reactions.py | 707 +++++++------- .../libraries/Surface/cathub/Pt/reactions.py | 741 ++++++++------ .../libraries/Surface/cathub/Rh/reactions.py | 907 ++++++++++-------- .../libraries/Surface/cathub/Ru/reactions.py | 388 ++++---- .../libraries/Surface/cathub/W/reactions.py | 66 +- 12 files changed, 3223 insertions(+), 2657 deletions(-) diff --git a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py index 238d6c4da2..c18aa3a79c 100644 --- a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY1""", longDesc = """ @@ -21,7 +21,8 @@ pubId: WangAchieving2021 reactionEnergy: 5.82204005215317 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", @@ -32,7 +33,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.732214,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.732214,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY2""", longDesc = """ @@ -42,7 +43,10 @@ pubId: WangAchieving2021 reactionEnergy: -2.040384142252151 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", @@ -53,7 +57,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.822109,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(0.822109,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY3""", longDesc = """ @@ -63,7 +67,10 @@ pubId: WangAchieving2021 reactionEnergy: -1.970278634573333 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", @@ -74,7 +81,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.18523,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.18523,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY4""", longDesc = """ @@ -84,37 +91,20 @@ pubId: WangAchieving2021 reactionEnergy: -1.195591727097053 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) -# entry( -# index = 4, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.31,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjQ2""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: 0.03 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ag", -# facet = "100", -# ) - entry( - index = 5, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.57,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.57,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODIw""", longDesc = """ @@ -124,17 +114,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.858 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 6, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.53029,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.53029,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2""", longDesc = """ @@ -144,17 +137,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.85434 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 7, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODUy""", longDesc = """ @@ -164,17 +157,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.327 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 8, + index = 7, label = "CCHX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.16,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODY0""", longDesc = """ @@ -184,18 +180,18 @@ pubId: WangUniversal2011 reactionEnergy: 3.412 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 9, + index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", longDesc = """ @@ -205,17 +201,27 @@ pubId: WangUniversal2011 reactionEnergy: 1.684 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.11357453658 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 10, + index = 9, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.98,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTA3""", longDesc = """ @@ -225,17 +231,17 @@ pubId: WangUniversal2011 reactionEnergy: 3.329 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 11, + index = 10, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.10063,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.10063,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTEx""", longDesc = """ @@ -245,17 +251,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.37292 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 12, + index = 11, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE5""", longDesc = """ @@ -265,17 +272,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.77877 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 13, + index = 12, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIy""", longDesc = """ @@ -285,17 +293,18 @@ pubId: WangUniversal2011 reactionEnergy: 2.12775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 14, + index = 13, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.02,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTU3""", longDesc = """ @@ -305,17 +314,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.472 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 15, + index = 14, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTYy""", longDesc = """ @@ -325,17 +337,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.674 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 16, + index = 15, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.33325,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.33325,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTYz""", longDesc = """ @@ -345,18 +360,21 @@ pubId: WangUniversal2011 reactionEnergy: 1.96225 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 17, + index = 16, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", longDesc = """ @@ -366,17 +384,25 @@ pubId: WangUniversal2011 reactionEnergy: 1.844 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.990026617 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 18, + index = 17, label = "OCHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.48163,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.48163,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTgy""", longDesc = """ @@ -386,17 +412,17 @@ pubId: Studt et al submitted reactionEnergy: -0.00057 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 19, + index = 18, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkz""", longDesc = """ @@ -406,17 +432,18 @@ pubId: JiangTrends2009 reactionEnergy: 2.623 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 20, + index = 19, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.422,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(2.422,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyNg==""", longDesc = """ @@ -426,17 +453,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.624 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 21, + index = 20, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.18091,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.18091,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzMA==""", longDesc = """ @@ -446,17 +476,18 @@ pubId: Studt et al submitted reactionEnergy: 0.82238 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 22, + index = 21, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzOA==""", longDesc = """ @@ -466,17 +497,18 @@ pubId: Studt et al submitted reactionEnergy: 0.95285 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 23, + index = 22, label = "OCH2X + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.33812,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(1.33812,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0NA==""", longDesc = """ @@ -486,18 +518,21 @@ pubId: Studt et al submitted reactionEnergy: 1.12588 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 24, + index = 23, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA5OQ==""", longDesc = """ @@ -507,17 +542,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.737 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 25, + index = 24, label = "CH2NX <=> NX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.34,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.34,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTExMQ==""", longDesc = """ @@ -527,17 +565,17 @@ pubId: WangUniversal2011 reactionEnergy: 3.582 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 26, + index = 25, label = "CNX <=> CX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(6.3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(6.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTExNA==""", longDesc = """ @@ -547,18 +585,18 @@ pubId: WangUniversal2011 reactionEnergy: 5.335 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 27, + index = 26, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.07,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(3.07,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mw==""", longDesc = """ @@ -568,17 +606,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.967 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 28, + index = 27, label = "CH2NHX <=> NHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.48,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.48,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1NA==""", longDesc = """ @@ -588,17 +629,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.877 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 29, + index = 28, label = "CHNHX <=> CHX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.81,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.81,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1NQ==""", longDesc = """ @@ -608,17 +649,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.742 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 30, + index = 29, label = "CNHX <=> CX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.85,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.85,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1Ng==""", longDesc = """ @@ -628,17 +669,17 @@ pubId: WangUniversal2011 reactionEnergy: 3.64 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 31, + index = 30, label = "CH2NH2X + X <=> CH2X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mg==""", longDesc = """ @@ -648,17 +689,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.182 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 32, + index = 31, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5Ng==""", longDesc = """ @@ -668,18 +712,19 @@ pubId: WangUniversal2011 reactionEnergy: 0.857 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 33, + index = 32, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5Nw==""", longDesc = """ @@ -689,17 +734,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.107 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 34, + index = 33, label = "CHNH2X + X <=> CHX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.67,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(2.67,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5OQ==""", longDesc = """ @@ -709,17 +757,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.417 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 35, + index = 34, label = "CNH2X + X <=> CX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.82,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(2.82,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIwMA==""", longDesc = """ @@ -729,17 +780,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.655 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 36, + index = 35, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.332,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(2.332,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyNg==""", longDesc = """ @@ -749,17 +803,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.632 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 37, + index = 36, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1MQ==""", longDesc = """ @@ -769,17 +826,18 @@ pubId: FalsigOn2014 reactionEnergy: 1.775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 38, + index = 37, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.12,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(3.12,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1NA==""", longDesc = """ @@ -789,17 +847,20 @@ pubId: FalsigOn2014 reactionEnergy: 1.82 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 39, + index = 38, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1OA==""", longDesc = """ @@ -809,17 +870,18 @@ pubId: WangUniversal2011 reactionEnergy: 2.6 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 40, + index = 39, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.727,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.727,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1OQ==""", longDesc = """ @@ -829,17 +891,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.607 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 41, + index = 40, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.882,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.882,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2MA==""", longDesc = """ @@ -849,17 +911,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.952 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 42, + index = 41, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mg==""", longDesc = """ @@ -869,17 +931,18 @@ pubId: WangUniversal2011 reactionEnergy: 4.223 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 43, + index = 42, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(5.2,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(5.2,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mw==""", longDesc = """ @@ -889,18 +952,21 @@ pubId: WangUniversal2011 reactionEnergy: 4.29 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 44, + index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", longDesc = """ @@ -910,17 +976,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.914 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.12602915458 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 45, + index = 44, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.824,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.824,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwOA==""", longDesc = """ @@ -930,17 +1004,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.955 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 46, + index = 45, label = "COOHX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mg==""", longDesc = """ @@ -950,17 +1027,17 @@ pubId: YooTheoretical2014 reactionEnergy: -0.16 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 47, + index = 46, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3NQ==""", longDesc = """ @@ -970,17 +1047,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.86 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "211", ) entry( - index = 48, + index = 47, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4NA==""", longDesc = """ @@ -990,17 +1067,18 @@ pubId: YooTheoretical2014 reactionEnergy: 0.76 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 49, + index = 48, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5MA==""", longDesc = """ @@ -1010,17 +1088,18 @@ pubId: YooTheoretical2014 reactionEnergy: -0.27 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) entry( - index = 50, + index = 49, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.71,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.71,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5NQ==""", longDesc = """ @@ -1030,37 +1109,20 @@ pubId: YooTheoretical2014 reactionEnergy: 0.43 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "211", ) -# entry( -# index = 51, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.330653,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246MjQwMQ==""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : Quantum ESPRESSO 5.1 -# dftFunctional : RPBE -# pubId: TangNickel--silver2014 -# reactionEnergy: -0.243718362 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ag", -# facet = "111", -# ) - entry( - index = 52, + index = 50, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.81856,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.81856,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODM=""", longDesc = """ @@ -1070,17 +1132,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.64162462806 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "111", ) entry( - index = 53, + index = 51, label = "X + H3COX <=> HX + CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.91489,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.91489,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODk=""", longDesc = """ @@ -1090,17 +1152,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.61846352162 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 54, + index = 52, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.822165,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.822165,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTE=""", longDesc = """ @@ -1110,17 +1175,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.25837740727 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 55, + index = 53, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.08112,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(2.08112,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzk=""", longDesc = """ @@ -1130,17 +1196,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.71752473214 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 56, + index = 54, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.3661,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(2.3661,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDU=""", longDesc = """ @@ -1150,17 +1219,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 2.03992916786 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 57, + index = 55, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.84156,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.84156,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTE=""", longDesc = """ @@ -1170,38 +1242,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 2.66161965474 eV -A factor estimation = kb*298/h/10 s^-1 -""", - metal = "Ag", - facet = "111", -) - -entry( - index = 58, - label = "X + CH3X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTc=""", - longDesc = -""" -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 2.11357453658 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "111", ) entry( - index = 59, + index = 56, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.86132,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(1.86132,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjM=""", longDesc = """ @@ -1211,17 +1262,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.13913361341 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 60, + index = 57, label = "X + CHOHX + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.637676,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.637676,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njk=""", longDesc = """ @@ -1231,17 +1285,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0842642035277 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 61, + index = 58, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.51707,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.51707,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODc=""", longDesc = """ @@ -1251,17 +1306,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.77431662858 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 62, + index = 59, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.56421,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.56421,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTM=""", longDesc = """ @@ -1271,17 +1327,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.910756077865 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 63, + index = 60, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.8495,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.8495,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTk=""", longDesc = """ @@ -1291,17 +1348,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.48840956396 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "111", ) entry( - index = 64, + index = 61, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.01192,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.01192,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDU=""", longDesc = """ @@ -1311,59 +1368,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0348758117907 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Ag", - facet = "111", -) - -entry( - index = 65, - label = "X + X + H2O <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTE=""", - longDesc = -""" -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.12602915458 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) -""", - metal = "Ag", - facet = "111", -) - -entry( - index = 66, - label = "X + X + CH4 <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTc=""", - longDesc = -""" -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.990026617 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 67, + index = 62, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61146,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.61146,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjM=""", longDesc = """ @@ -1373,17 +1389,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.743970628013 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 68, + index = 63, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83906,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.83906,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjk=""", longDesc = """ @@ -1393,17 +1412,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.40617070382 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 69, + index = 64, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzU=""", longDesc = """ @@ -1413,17 +1435,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.75125419629 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 70, + index = 65, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.27158,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.27158,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDE=""", longDesc = """ @@ -1433,17 +1456,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.900758478936 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 71, + index = 66, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.418512,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.418512,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDc=""", longDesc = """ @@ -1453,17 +1477,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.233916753103 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 72, + index = 67, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM4""", longDesc = """ @@ -1473,17 +1500,18 @@ pubId: HansenFirst2018 reactionEnergy: 2.1257553049072158 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 73, + index = 68, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM5""", longDesc = """ @@ -1493,17 +1521,18 @@ pubId: HansenFirst2018 reactionEnergy: 1.742219948413549 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 74, + index = 69, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.31974,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.31974,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQx""", longDesc = """ @@ -1513,17 +1542,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.34857859078329057 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "111", ) entry( - index = 75, + index = 70, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60592,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(2.60592,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQz""", longDesc = """ @@ -1533,17 +1562,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.8325415423023514 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 76, + index = 71, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02521,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(2.02521,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ0""", longDesc = """ @@ -1553,17 +1585,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.3043633203487843 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 77, + index = 72, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83628,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.83628,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ2""", longDesc = """ @@ -1573,17 +1608,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.959932424913859 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 78, + index = 73, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16572,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.16572,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ3""", longDesc = """ @@ -1593,17 +1631,17 @@ pubId: HansenFirst2018 reactionEnergy: 3.7010112287825905 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ag", facet = "111", ) entry( - index = 79, + index = 74, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.2717,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.2717,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTUx""", longDesc = """ @@ -1613,17 +1651,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.8489720487850718 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 80, + index = 75, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.04408,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(2.04408,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU0""", longDesc = """ @@ -1633,17 +1674,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.3206982138217427 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 81, + index = 76, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75595,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.75595,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU1""", longDesc = """ @@ -1653,17 +1695,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.197035699209664 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 82, + index = 77, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.17162,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.17162,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU2""", longDesc = """ @@ -1673,17 +1718,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.7711963999608997 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 83, + index = 78, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.65341,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.65341,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU3""", longDesc = """ @@ -1693,17 +1741,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.428025834960863 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 84, + index = 79, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.8211,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.8211,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU4""", longDesc = """ @@ -1713,17 +1762,20 @@ pubId: HansenFirst2018 reactionEnergy: 2.2393908652011305 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 85, + index = 80, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9515,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.9515,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY1""", longDesc = """ @@ -1733,17 +1785,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.838547606341308 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", ) entry( - index = 86, + index = 81, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.52272,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(2.52272,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY2""", longDesc = """ @@ -1753,7 +1808,10 @@ pubId: HansenFirst2018 reactionEnergy: 1.6599072774115484 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ag", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Au/reactions.py b/input/kinetics/libraries/Surface/cathub/Au/reactions.py index 0f2d08aa51..8af2f69df3 100644 --- a/input/kinetics/libraries/Surface/cathub/Au/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Au/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDI5""", longDesc = """ @@ -21,7 +21,8 @@ pubId: WangAchieving2021 reactionEnergy: 6.005774861492682 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", @@ -32,7 +33,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.548958,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.548958,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMw""", longDesc = """ @@ -42,7 +43,10 @@ pubId: WangAchieving2021 reactionEnergy: -1.913205135409953 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", @@ -53,7 +57,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.825864,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(0.825864,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMx""", longDesc = """ @@ -63,7 +67,10 @@ pubId: WangAchieving2021 reactionEnergy: -1.9715859375428408 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", @@ -74,7 +81,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.925966,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(0.925966,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMy""", longDesc = """ @@ -84,57 +91,20 @@ pubId: WangAchieving2021 reactionEnergy: -1.2162486377928872 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) -# entry( -# index = 4, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTc4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.27 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Au", -# facet = "100", -# ) - -# entry( -# index = 5, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.37,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjQ5""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.1 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Au", -# facet = "111", -# ) - entry( - index = 6, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.58,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.58,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODIx""", longDesc = """ @@ -144,17 +114,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.714 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 7, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.50654,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.50654,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI1""", longDesc = """ @@ -164,17 +137,17 @@ pubId: WangUniversal2011 reactionEnergy: 1.95734 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "211", ) entry( - index = 8, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.35,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(2.35,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODU2""", longDesc = """ @@ -184,17 +157,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.3 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 9, + index = 7, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODkz""", longDesc = """ @@ -204,17 +180,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.47 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 10, + index = 8, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.61,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.61,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTA1""", longDesc = """ @@ -224,17 +203,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.379 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "211", ) entry( - index = 11, + index = 9, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.43073,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.43073,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTEy""", longDesc = """ @@ -244,17 +223,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.55592 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 12, + index = 10, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE3""", longDesc = """ @@ -264,17 +244,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.24177 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 13, + index = 11, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIz""", longDesc = """ @@ -284,17 +265,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.47775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 14, + index = 12, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11325,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.11325,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTU5""", longDesc = """ @@ -304,17 +286,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.39225 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 15, + index = 13, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTYw""", longDesc = """ @@ -324,17 +309,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.52 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 16, + index = 14, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTY2""", longDesc = """ @@ -344,17 +330,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.534 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 17, + index = 15, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTY3""", longDesc = """ @@ -364,17 +353,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.592 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 18, + index = 16, label = "OCHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.41764,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.41764,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTgx""", longDesc = """ @@ -384,17 +376,17 @@ pubId: Studt et al submitted reactionEnergy: -0.16232 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "211", ) entry( - index = 19, + index = 17, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTk1""", longDesc = """ @@ -404,17 +396,18 @@ pubId: CatappTrends2008 reactionEnergy: 3.29 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 20, + index = 18, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.236,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(2.236,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyNA==""", longDesc = """ @@ -424,18 +417,21 @@ pubId: WangUniversal2011 reactionEnergy: 1.771 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 21, + index = 19, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.59,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.59,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA5NA==""", longDesc = """ @@ -445,18 +441,21 @@ pubId: WangUniversal2011 reactionEnergy: 1.66 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 22, + index = 20, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.6,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.6,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0OA==""", longDesc = """ @@ -466,17 +465,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.79 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 23, + index = 21, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5MQ==""", longDesc = """ @@ -486,18 +488,19 @@ pubId: WangUniversal2011 reactionEnergy: 0.73 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 24, + index = 22, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.24,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(2.24,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5NQ==""", longDesc = """ @@ -507,17 +510,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.02 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 25, + index = 23, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1Ng==""", longDesc = """ @@ -527,17 +533,18 @@ pubId: FalsigOn2014 reactionEnergy: 2.195 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 26, + index = 24, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.6,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(3.6,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1Nw==""", longDesc = """ @@ -547,17 +554,20 @@ pubId: FalsigOn2014 reactionEnergy: 2.24 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 27, + index = 25, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.622,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.622,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2MQ==""", longDesc = """ @@ -567,17 +577,17 @@ pubId: WangUniversal2011 reactionEnergy: 3.382 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "211", ) entry( - index = 28, + index = 26, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2NA==""", longDesc = """ @@ -587,17 +597,18 @@ pubId: WangUniversal2011 reactionEnergy: 4.413 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 29, + index = 27, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(5.61,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(5.61,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2NQ==""", longDesc = """ @@ -607,17 +618,20 @@ pubId: WangUniversal2011 reactionEnergy: 4.78 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "211", ) entry( - index = 30, + index = 28, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQxMA==""", longDesc = """ @@ -627,17 +641,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.558 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 31, + index = 29, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.023,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(2.023,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQxMQ==""", longDesc = """ @@ -647,17 +662,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.584 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 32, + index = 30, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgy""", longDesc = """ @@ -667,17 +685,18 @@ pubId: HansenFirst2018 reactionEnergy: 1.551312217998202 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 33, + index = 31, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgz""", longDesc = """ @@ -687,17 +706,18 @@ pubId: HansenFirst2018 reactionEnergy: 1.4054432074481156 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 34, + index = 32, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98702,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.98702,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg0""", longDesc = """ @@ -707,17 +727,17 @@ pubId: HansenFirst2018 reactionEnergy: 3.026444802977494 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "111", ) entry( - index = 35, + index = 33, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.18554,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.18554,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg1""", longDesc = """ @@ -727,17 +747,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.04833857652556617 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "111", ) entry( - index = 36, + index = 34, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1934,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(2.1934,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg3""", longDesc = """ @@ -747,17 +767,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.5931408107862808 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 37, + index = 35, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.99526,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.99526,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg4""", longDesc = """ @@ -767,17 +790,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.275880687404424 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 38, + index = 36, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96171,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.96171,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkw""", longDesc = """ @@ -787,17 +813,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.2384102700452786 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 39, + index = 37, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.68195,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.68195,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkx""", longDesc = """ @@ -807,17 +836,17 @@ pubId: HansenFirst2018 reactionEnergy: 2.9649712228710996 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "111", ) entry( - index = 40, + index = 38, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.16988,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.16988,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk1""", longDesc = """ @@ -827,17 +856,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.7260147522902116 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 41, + index = 39, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.68796,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(3.68796,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk2""", longDesc = """ @@ -847,17 +879,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.9160877734830137 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 42, + index = 40, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.51279,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.51279,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk4""", longDesc = """ @@ -867,17 +902,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.5372573006316088 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 43, + index = 41, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.46076,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.46076,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk5""", longDesc = """ @@ -887,17 +923,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8861924286175054 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 44, + index = 42, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.1243,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(2.1243,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAx""", longDesc = """ @@ -907,17 +946,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.9269455594185274 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 45, + index = 43, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.80423,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.80423,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAy""", longDesc = """ @@ -927,17 +967,20 @@ pubId: HansenFirst2018 reactionEnergy: 2.1216980193566997 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 46, + index = 44, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.90466,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.90466,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA4""", longDesc = """ @@ -947,17 +990,17 @@ pubId: HansenFirst2018 reactionEnergy: 2.211042316397652 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "111", ) entry( - index = 47, + index = 45, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11764,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(2.11764,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA5""", longDesc = """ @@ -967,17 +1010,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.159139695810154 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Au", facet = "111", ) entry( - index = 48, + index = 46, label = "CCHX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.69633,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.69633,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjEx""", longDesc = """ @@ -987,7 +1033,7 @@ pubId: HansenFirst2018 reactionEnergy: 2.85651099588722 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Au", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Co/reactions.py b/input/kinetics/libraries/Surface/cathub/Co/reactions.py index d211b98735..55b4d536b3 100644 --- a/input/kinetics/libraries/Surface/cathub/Co/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Co/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc3""", longDesc = """ @@ -21,7 +21,8 @@ pubId: WangAchieving2021 reactionEnergy: -0.5402132053859532 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", @@ -31,7 +32,7 @@ index = 1, label = "HX + NX <=> X + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.921125,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.921125,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc4""", longDesc = """ @@ -41,7 +42,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.4187509703915566 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", @@ -51,7 +55,7 @@ index = 2, label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.23393,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.23393,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc5""", longDesc = """ @@ -61,7 +65,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.27656216360628605 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", @@ -71,7 +78,7 @@ index = 3, label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02141,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.02141,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDgw""", longDesc = """ @@ -81,7 +88,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.10108553350437433 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", @@ -91,7 +101,7 @@ index = 4, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQw""", longDesc = """ @@ -101,7 +111,8 @@ pubId: HansenFirst2018 reactionEnergy: 0.460976713366108 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.96231,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.96231,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQx""", longDesc = """ @@ -121,7 +132,7 @@ pubId: HansenFirst2018 reactionEnergy: 0.7223596861877013 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Co", facet = "111", @@ -131,7 +142,7 @@ index = 6, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.39843,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.39843,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQz""", longDesc = """ @@ -141,7 +152,7 @@ pubId: HansenFirst2018 reactionEnergy: 1.3649094003485516 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Co", facet = "111", @@ -151,7 +162,7 @@ index = 7, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.774714,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.774714,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ0""", longDesc = """ @@ -161,7 +172,10 @@ pubId: HansenFirst2018 reactionEnergy: 0.8032294734730385 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -171,7 +185,7 @@ index = 8, label = "CH2CX <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91497,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91497,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ4""", longDesc = """ @@ -181,7 +195,7 @@ pubId: HansenFirst2018 reactionEnergy: 1.3397184606874362 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Co", facet = "111", @@ -191,7 +205,7 @@ index = 9, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.97601,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(0.97601,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ5""", longDesc = """ @@ -201,7 +215,10 @@ pubId: HansenFirst2018 reactionEnergy: 0.06677680695429444 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -211,7 +228,7 @@ index = 10, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.500269,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.500269,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjUx""", longDesc = """ @@ -221,7 +238,8 @@ pubId: HansenFirst2018 reactionEnergy: -0.04110619850689545 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -231,7 +249,7 @@ index = 11, label = "CH3CHX + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02356,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.02356,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU0""", longDesc = """ @@ -241,7 +259,8 @@ pubId: HansenFirst2018 reactionEnergy: 0.13607161937397905 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -251,7 +270,7 @@ index = 12, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.301346,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.301346,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU2""", longDesc = """ @@ -261,7 +280,10 @@ pubId: HansenFirst2018 reactionEnergy: -0.38336460501886904 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -271,7 +293,7 @@ index = 13, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28321,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.28321,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjY2""", longDesc = """ @@ -281,7 +303,10 @@ pubId: HansenFirst2018 reactionEnergy: 0.4539271958929021 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "111", @@ -291,7 +316,7 @@ index = 14, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.79,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.79,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxMA==""", longDesc = """ @@ -301,57 +326,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.15 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", ) -# entry( -# index = 15, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.2,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjMy""", -# longDesc = -# """ -# equation : H** -> ** + H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.79 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Co", -# facet = "1", -# ) - -# entry( -# index = 16, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTg4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.88 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Co", -# facet = "1", -# ) - entry( - index = 17, + index = 15, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.5,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.5,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI1Ng==""", longDesc = """ @@ -361,17 +349,20 @@ pubId: FalsigOn2014 reactionEnergy: -1.46 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", ) entry( - index = 18, + index = 16, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI1MQ==""", longDesc = """ @@ -381,17 +372,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.387 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", ) entry( - index = 19, + index = 17, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIwNw==""", longDesc = """ @@ -401,17 +393,18 @@ pubId: FalsigOn2014 reactionEnergy: -3.615 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", ) entry( - index = 20, + index = 18, label = "CHCX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.6,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODQ3""", longDesc = """ @@ -421,17 +414,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.148 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Co", facet = "211", ) entry( - index = 21, + index = 19, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTc5""", longDesc = """ @@ -441,7 +434,8 @@ pubId: JiangTrends2009 reactionEnergy: -1.107 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Co", facet = "211", diff --git a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py index 815b15254a..e909d46e02 100644 --- a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE3""", longDesc = """ @@ -21,7 +21,8 @@ pubId: WangAchieving2021 reactionEnergy: 2.4981024282751605 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", @@ -32,7 +33,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.08432,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.08432,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE4""", longDesc = """ @@ -42,7 +43,10 @@ pubId: WangAchieving2021 reactionEnergy: -1.1145626170327887 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", @@ -53,7 +57,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.31048,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.31048,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE5""", longDesc = """ @@ -63,7 +67,10 @@ pubId: WangAchieving2021 reactionEnergy: -1.0981904790969566 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", @@ -74,7 +81,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35876,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.35876,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDIw""", longDesc = """ @@ -84,57 +91,20 @@ pubId: WangAchieving2021 reactionEnergy: -0.28039760841056705 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) -# entry( -# index = 4, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.45,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTgw""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.45 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Cu", -# facet = "111", -# ) - -# entry( -# index = 5, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.46,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjU1""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.2 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Cu", -# facet = "111", -# ) - entry( - index = 6, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.21,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.21,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODE4""", longDesc = """ @@ -144,17 +114,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.426 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 7, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91665,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91665,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI0""", longDesc = """ @@ -164,18 +137,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.38834 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 8, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", longDesc = """ @@ -185,17 +158,27 @@ pubId: WangUniversal2011 reactionEnergy: 0.412 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.808352084743 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 9, + index = 7, label = "CCHX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.8,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.8,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODU4""", longDesc = """ @@ -205,18 +188,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.892 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 10, + index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", longDesc = """ @@ -226,17 +209,27 @@ pubId: WangUniversal2011 reactionEnergy: 0.962 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.14904066645 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 11, + index = 9, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.88716,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.88716,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTEw""", longDesc = """ @@ -246,17 +239,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.29692 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 12, + index = 10, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE2""", longDesc = """ @@ -266,17 +260,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.05277 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 13, + index = 11, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIx""", longDesc = """ @@ -286,17 +281,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.31775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 14, + index = 12, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTQ2""", longDesc = """ @@ -306,17 +302,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.694 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 15, + index = 13, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTQ3""", longDesc = """ @@ -326,18 +325,21 @@ pubId: WangUniversal2011 reactionEnergy: 0.762 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 16, + index = 14, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", longDesc = """ @@ -347,17 +349,25 @@ pubId: WangUniversal2011 reactionEnergy: 1.212 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.31315701955 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 17, + index = 15, label = "OCHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.35397,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.35397,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTc4""", longDesc = """ @@ -367,17 +377,17 @@ pubId: BehrensThe2012 reactionEnergy: -0.56893 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 18, + index = 16, label = "COHX + X <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.73658,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(0.73658,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTgz""", longDesc = """ @@ -387,17 +397,20 @@ pubId: BehrensThe2012 reactionEnergy: -1.38782 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 19, + index = 17, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkw""", longDesc = """ @@ -407,17 +420,18 @@ pubId: CatappTrends2008 reactionEnergy: 1.29 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 20, + index = 18, label = "HCOHX + X <=> HX + COHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.362,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.362,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTk2""", longDesc = """ @@ -427,17 +441,20 @@ pubId: BehrensThe2012 reactionEnergy: 0.6293 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 21, + index = 19, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.729,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.729,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyMg==""", longDesc = """ @@ -447,17 +464,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.679 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 22, + index = 20, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.2198,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.2198,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzMg==""", longDesc = """ @@ -467,17 +487,18 @@ pubId: BehrensThe2012 reactionEnergy: 0.02776 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 23, + index = 21, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNw==""", longDesc = """ @@ -487,17 +508,18 @@ pubId: BehrensThe2012 reactionEnergy: -0.03297 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 24, + index = 22, label = "OCH2X + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.84854,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.84854,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mg==""", longDesc = """ @@ -507,17 +529,20 @@ pubId: BehrensThe2012 reactionEnergy: 0.27833 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 25, + index = 23, label = "HCOHX + X + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.0631,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.0631,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mw==""", longDesc = """ @@ -527,17 +552,18 @@ pubId: BehrensThe2012 reactionEnergy: -0.18959 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 26, + index = 24, label = "H3COX + X <=> HX + HCOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.916,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(0.916,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0NQ==""", longDesc = """ @@ -547,18 +573,21 @@ pubId: BehrensThe2012 reactionEnergy: 0.49568 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 27, + index = 25, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.47,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.47,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA5MA==""", longDesc = """ @@ -568,17 +597,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.081 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 28, + index = 26, label = "CH2NX <=> NX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEwMw==""", longDesc = """ @@ -588,17 +620,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.122 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 29, + index = 27, label = "CNX <=> CX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.04,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.04,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEwNw==""", longDesc = """ @@ -608,17 +640,17 @@ pubId: WangUniversal2011 reactionEnergy: 2.735 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 30, + index = 28, label = "CH2NHX <=> NHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.12,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.12,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0NQ==""", longDesc = """ @@ -628,18 +660,18 @@ pubId: WangUniversal2011 reactionEnergy: 1.327 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 31, + index = 29, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.46,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.46,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0Nw==""", longDesc = """ @@ -649,17 +681,20 @@ pubId: WangUniversal2011 reactionEnergy: 1.151 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 32, + index = 30, label = "CHNHX <=> CHX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.63,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.63,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0OQ==""", longDesc = """ @@ -669,17 +704,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.832 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 33, + index = 31, label = "CNHX <=> CX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1MQ==""", longDesc = """ @@ -689,17 +724,17 @@ pubId: WangUniversal2011 reactionEnergy: 1.41 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 34, + index = 32, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3Ng==""", longDesc = """ @@ -709,17 +744,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.149 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 35, + index = 33, label = "CH2NH2X + X <=> CH2X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3OA==""", longDesc = """ @@ -729,18 +765,21 @@ pubId: WangUniversal2011 reactionEnergy: 0.382 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 36, + index = 34, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.65,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.65,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4OA==""", longDesc = """ @@ -750,17 +789,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.261 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 37, + index = 35, label = "CNH2X + X <=> CX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(1.9,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5MA==""", longDesc = """ @@ -770,17 +812,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.255 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 38, + index = 36, label = "CHNH2X + X <=> CHX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5NA==""", longDesc = """ @@ -790,17 +835,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.147 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 39, + index = 37, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI5MQ==""", longDesc = """ @@ -810,17 +858,18 @@ pubId: FalsigOn2014 reactionEnergy: -0.485 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 40, + index = 38, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.802,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.802,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxMg==""", longDesc = """ @@ -830,17 +879,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.582 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 41, + index = 39, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyMQ==""", longDesc = """ @@ -850,17 +902,20 @@ pubId: FalsigOn2014 reactionEnergy: 0.23 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 42, + index = 40, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.302,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.302,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyNQ==""", longDesc = """ @@ -870,17 +925,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.852 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 43, + index = 41, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyOA==""", longDesc = """ @@ -890,17 +945,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.77 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 44, + index = 42, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.437,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.437,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyOQ==""", longDesc = """ @@ -910,18 +966,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.827 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 45, + index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", longDesc = """ @@ -931,17 +987,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.215 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.358847419178 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 46, + index = 44, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.344,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.344,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMw==""", longDesc = """ @@ -951,17 +1015,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.256 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 47, + index = 45, label = "OCH2X + OCH2X <=> OCH2CH2OX + X + X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.203,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.203,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM1NQ==""", longDesc = """ @@ -971,17 +1038,18 @@ pubId: MontoyaInsights2013 reactionEnergy: -1.265 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 48, + index = 46, label = "COX + OCH2X <=> OCCH2OX + X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.355,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.93935e+20,'m^2/(mol*s)'), n=0, Ea=(0.355,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM1Ng==""", longDesc = """ @@ -991,17 +1059,20 @@ pubId: MontoyaInsights2013 reactionEnergy: 0.13 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [O]C[C]=O from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(CsCJ=O) and S298=70.49 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 49, + index = 47, label = "CHOX + OCH2X <=> OCHCH2OX + X + X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.374,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.374,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM1Nw==""", longDesc = """ @@ -1011,17 +1082,18 @@ pubId: MontoyaInsights2013 reactionEnergy: -1.19 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 50, + index = 48, label = "CHOX + CHOX <=> OCHCHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.564,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.564,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM1OA==""", longDesc = """ @@ -1031,17 +1103,18 @@ pubId: MontoyaInsights2013 reactionEnergy: -1.513 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 51, + index = 49, label = "COX + CHOX <=> OCCHOX + X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.675,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.2434e+18,'m^2/(mol*s)'), n=0, Ea=(0.675,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM1OQ==""", longDesc = """ @@ -1051,17 +1124,20 @@ pubId: MontoyaInsights2013 reactionEnergy: 0.115 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles O=[C]C=O from Thermo library: DFT_QCI_thermo and S298=67.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 52, + index = 50, label = "COX + COX <=> OCCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.546,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.546,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2MA==""", longDesc = """ @@ -1071,17 +1147,18 @@ pubId: MontoyaInsights2013 reactionEnergy: 1.164 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "211", ) entry( - index = 53, + index = 51, label = "COOHX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mw==""", longDesc = """ @@ -1091,17 +1168,17 @@ pubId: YooTheoretical2014 reactionEnergy: -0.12 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 54, + index = 52, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3NA==""", longDesc = """ @@ -1111,17 +1188,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.88 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "211", ) entry( - index = 55, + index = 53, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4Mw==""", longDesc = """ @@ -1131,17 +1208,18 @@ pubId: YooTheoretical2014 reactionEnergy: 0.37 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 56, + index = 54, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5Mg==""", longDesc = """ @@ -1151,17 +1229,18 @@ pubId: YooTheoretical2014 reactionEnergy: -0.49 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 57, + index = 55, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.47,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.47,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5NA==""", longDesc = """ @@ -1171,17 +1250,20 @@ pubId: YooTheoretical2014 reactionEnergy: -0.04 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 58, + index = 56, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.12091,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.12091,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODQ=""", longDesc = """ @@ -1191,17 +1273,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.841445686907 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 59, + index = 57, label = "X + H3COX <=> HX + HCOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.25609,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.25609,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2OTA=""", longDesc = """ @@ -1211,17 +1293,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.794752854956 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 60, + index = 58, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.757345,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.757345,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTI=""", longDesc = """ @@ -1231,38 +1316,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.462904163811 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 61, - label = "X + CH2X <=> HX + CHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDA=""", - longDesc = -""" -equation : CH2* + * -> CH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.808352084743 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 62, + index = 59, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83774,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(1.83774,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDY=""", longDesc = """ @@ -1272,17 +1337,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.43196893361 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 63, + index = 60, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.7766,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.7766,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTI=""", longDesc = """ @@ -1292,38 +1360,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.39871369587 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 64, - label = "X + CH3X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTg=""", - longDesc = -""" -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.14904066645 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 65, + index = 61, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.817666,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.817666,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjQ=""", longDesc = """ @@ -1333,17 +1380,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.147889523942 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 66, + index = 62, label = "X + HCOHX + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.652308,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.652308,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NzA=""", longDesc = """ @@ -1353,17 +1403,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.0620320937887 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 67, + index = 63, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.74353,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.74353,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODg=""", longDesc = """ @@ -1373,17 +1424,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.16265050872 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 68, + index = 64, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.14986,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.14986,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTQ=""", longDesc = """ @@ -1393,17 +1445,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.111993965489 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 69, + index = 65, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.26379,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.26379,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDA=""", longDesc = """ @@ -1413,17 +1466,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.778376295086 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 70, + index = 66, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.58465,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.58465,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDY=""", longDesc = """ @@ -1433,59 +1486,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.21806605329 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 71, - label = "X + X + H2O <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTI=""", - longDesc = -""" -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.358847419178 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 72, - label = "X + X + CH4 <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTg=""", - longDesc = -""" -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.31315701955 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 73, + index = 67, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3472,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.3472,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjQ=""", longDesc = """ @@ -1495,17 +1507,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.456081929442 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 74, + index = 68, label = "X + HCOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1699,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.1699,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzA=""", longDesc = """ @@ -1515,17 +1530,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.3749426133 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 75, + index = 69, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzY=""", longDesc = """ @@ -1535,17 +1553,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 1.11924855364 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 76, + index = 70, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.34269,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.34269,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDI=""", longDesc = """ @@ -1555,17 +1574,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.900020914371 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 77, + index = 71, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.291921,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.291921,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDg=""", longDesc = """ @@ -1575,17 +1595,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.586327319179 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 78, + index = 72, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjkz""", longDesc = """ @@ -1595,17 +1618,18 @@ pubId: HansenFirst2018 reactionEnergy: 1.4629379389225505 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 79, + index = 73, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk0""", longDesc = """ @@ -1615,17 +1639,18 @@ pubId: HansenFirst2018 reactionEnergy: 1.0548785937717184 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 80, + index = 74, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.35735,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.35735,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk2""", longDesc = """ @@ -1635,17 +1660,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.3050979267572984 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 81, + index = 75, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.24624,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.24624,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk3""", longDesc = """ @@ -1655,17 +1680,17 @@ pubId: HansenFirst2018 reactionEnergy: 2.1042981073842384 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 82, + index = 76, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82807,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.82807,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk4""", longDesc = """ @@ -1675,17 +1700,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8961016586399637 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 83, + index = 77, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.66138,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.66138,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk5""", longDesc = """ @@ -1695,17 +1723,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.46204605273669586 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 84, + index = 78, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.02293,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.02293,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAw""", longDesc = """ @@ -1715,17 +1746,17 @@ pubId: HansenFirst2018 reactionEnergy: 1.7036713479319587 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 85, + index = 79, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.93855,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.93855,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAy""", longDesc = """ @@ -1735,17 +1766,17 @@ pubId: HansenFirst2018 reactionEnergy: 2.4225787257310003 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 86, + index = 80, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.4683,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.4683,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA2""", longDesc = """ @@ -1755,17 +1786,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8888453345280141 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 87, + index = 81, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.84405,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.84405,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA3""", longDesc = """ @@ -1775,17 +1809,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.3445733119151555 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 88, + index = 82, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.06802,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.06802,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA5""", longDesc = """ @@ -1795,17 +1832,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.18404549540719017 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 89, + index = 83, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.949978,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.949978,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEw""", longDesc = """ @@ -1815,17 +1853,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.25942545384168625 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 90, + index = 84, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.47684,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.47684,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEx""", longDesc = """ @@ -1835,17 +1876,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.9512028765748255 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 91, + index = 85, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.44964,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.44964,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEy""", longDesc = """ @@ -1855,17 +1899,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.3866660943021998 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 92, + index = 86, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44767,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.44767,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEz""", longDesc = """ @@ -1875,17 +1920,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.8727308532688767 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 93, + index = 87, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.22937,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.22937,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzE5""", longDesc = """ @@ -1895,17 +1943,17 @@ pubId: HansenFirst2018 reactionEnergy: 1.8374706126051024 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Cu", facet = "111", ) entry( - index = 94, + index = 88, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81452,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.81452,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIw""", longDesc = """ @@ -1915,17 +1963,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.6426848868140951 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", ) entry( - index = 95, + index = 89, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61752,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.61752,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIx""", longDesc = """ @@ -1935,7 +1986,10 @@ pubId: HansenFirst2018 reactionEnergy: 0.6985681600053795 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Cu", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Fe/reactions.py b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py index eccb782cee..2bed3d0906 100644 --- a/input/kinetics/libraries/Surface/cathub/Fe/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.743,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.743,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4NQ==""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangUniversal2011 reactionEnergy: -0.601 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Fe", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4NA==""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangUniversal2011 reactionEnergy: -0.83 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Fe", facet = "211", @@ -51,7 +57,7 @@ index = 2, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.769,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(0.769,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAwNQ==""", longDesc = """ @@ -61,37 +67,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.206 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Fe", facet = "211", ) -# entry( -# index = 3, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.01,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk3""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -3.01 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Fe", -# facet = "110", -# ) - entry( - index = 4, + index = 3, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.437,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.437,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIyNg==""", longDesc = """ @@ -101,17 +90,18 @@ pubId: WangUniversal2011 reactionEnergy: -2.357 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Fe", facet = "211", ) entry( - index = 5, + index = 4, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.651,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.651,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM3OA==""", longDesc = """ @@ -121,29 +111,10 @@ pubId: WangUniversal2011 reactionEnergy: -0.693 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Fe", facet = "111", ) -# entry( -# index = 6, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.24,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjQy""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: 0.14 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Fe", -# facet = "110", -# ) - diff --git a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py index d6dcf87201..1768b8dec5 100644 --- a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06909,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.06909,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM2""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.3886408756370656 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.0236,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.0236,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM3""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.4265471497201361 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -51,7 +57,7 @@ index = 2, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.624285,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.624285,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc2""", longDesc = """ @@ -61,7 +67,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.19950162136228755 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -71,7 +80,7 @@ index = 3, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.798054,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.798054,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc3""", longDesc = """ @@ -81,7 +90,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.08546864375239238 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -91,7 +101,7 @@ index = 4, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.823245,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.823245,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc4""", longDesc = """ @@ -101,7 +111,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.04756236966932192 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.717608,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.717608,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc5""", longDesc = """ @@ -121,7 +132,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.2957824363547843 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -131,7 +145,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.503287,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.503287,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgw""", longDesc = """ @@ -141,7 +155,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.07162934209918603 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -151,7 +168,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0287883,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.0287883,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgx""", longDesc = """ @@ -161,7 +178,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.5600406206503976 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -171,7 +191,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.621615,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.621615,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgy""", longDesc = """ @@ -181,7 +201,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.01709664033842273 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -191,7 +212,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.503581,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.503581,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgz""", longDesc = """ @@ -201,7 +222,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.17659072461538017 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -211,7 +233,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02994,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02994,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg0""", longDesc = """ @@ -221,7 +243,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.3478546847763937 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -231,7 +254,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.458037,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.458037,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg1""", longDesc = """ @@ -241,7 +264,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.19801220629597083 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -251,7 +277,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.481415,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.481415,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg2""", longDesc = """ @@ -261,7 +287,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.1385119303886313 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", @@ -271,7 +300,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTY5""", longDesc = """ @@ -281,7 +310,8 @@ pubId: WangAchieving2021 reactionEnergy: -0.8814068303618114 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", @@ -291,7 +321,7 @@ index = 14, label = "HX + NX <=> X + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75397,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.75397,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcw""", longDesc = """ @@ -301,7 +331,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.05891428131144494 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", @@ -312,7 +345,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3199,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.3199,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcx""", longDesc = """ @@ -322,7 +355,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.18279805741622113 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", @@ -333,7 +369,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57614,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.57614,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcy""", longDesc = """ @@ -343,57 +379,20 @@ pubId: WangAchieving2021 reactionEnergy: 0.38782822457142174 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.03,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -3.03 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ir", -# facet = "100", -# ) - -# entry( -# index = 18, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.52,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjYw""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: 0.08 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ir", -# facet = "111", -# ) - entry( - index = 19, + index = 17, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAwNw==""", longDesc = """ @@ -403,18 +402,21 @@ pubId: WangUniversal2011 reactionEnergy: -0.39 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) entry( - index = 20, + index = 18, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.09,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.09,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mw==""", longDesc = """ @@ -424,17 +426,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.296 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) entry( - index = 21, + index = 19, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2MA==""", longDesc = """ @@ -444,18 +449,19 @@ pubId: WangUniversal2011 reactionEnergy: -0.133 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 22, + index = 20, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.26,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3OQ==""", longDesc = """ @@ -465,17 +471,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.624 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) entry( - index = 23, + index = 21, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI0OA==""", longDesc = """ @@ -485,17 +494,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.287 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) entry( - index = 24, + index = 22, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(2.44,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMzMA==""", longDesc = """ @@ -505,18 +515,21 @@ pubId: WangUniversal2011 reactionEnergy: 0.98 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "211", ) entry( - index = 25, + index = 23, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", longDesc = """ @@ -526,17 +539,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.262 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.301264386871 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 26, + index = 24, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4Ng==""", longDesc = """ @@ -546,17 +567,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.353 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 27, + index = 25, label = "CH2OX <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.351287,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.351287,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODA=""", longDesc = """ @@ -566,17 +590,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.316192416656 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 28, + index = 26, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.839979,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.839979,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDg=""", longDesc = """ @@ -586,17 +610,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.266212585448 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 29, + index = 27, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.110985,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.110985,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzY=""", longDesc = """ @@ -606,17 +631,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.39909469038 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 30, + index = 28, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.919243,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.919243,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDI=""", longDesc = """ @@ -626,17 +654,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.319209274894 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 31, + index = 29, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.596339,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.596339,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDg=""", longDesc = """ @@ -646,17 +677,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -1.13389202037 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 32, + index = 30, label = "X + CH3X <=> HX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.615902,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.615902,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTQ=""", longDesc = """ @@ -666,17 +697,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.309427870423 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 33, + index = 31, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.538456,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.538456,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjA=""", longDesc = """ @@ -686,17 +720,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0238096217799 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 34, + index = 32, label = "X + CHOHX + X <=> HX + HCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.240653,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.240653,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjY=""", longDesc = """ @@ -706,17 +743,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.0763999772098 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 35, + index = 33, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.30849,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.30849,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODQ=""", longDesc = """ @@ -726,17 +764,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.56748445546 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 36, + index = 34, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.253066,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.253066,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTY=""", longDesc = """ @@ -746,38 +785,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.685817585196 eV -A factor estimation = kb*298/h/10 s^-1 -""", - metal = "Ir", - facet = "111", -) - -entry( - index = 37, - label = "X + X + H2O <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDg=""", - longDesc = -""" -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.301264386871 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 38, + index = 35, label = "X + X + CH4 <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTQ=""", longDesc = """ @@ -787,17 +805,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.341271177429 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 39, + index = 36, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.534351,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.534351,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjY=""", longDesc = """ @@ -807,17 +826,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.25799263829 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 40, + index = 37, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.235587,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.235587,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDQ=""", longDesc = """ @@ -827,17 +849,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -1.13453182805 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 41, + index = 38, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAy""", longDesc = """ @@ -847,17 +872,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.19178910719347186 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 42, + index = 39, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAz""", longDesc = """ @@ -867,17 +893,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.05811311010620557 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 43, + index = 40, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1588,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.1588,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA0""", longDesc = """ @@ -887,17 +914,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.8858352111710701 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 44, + index = 41, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.68979,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.68979,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA2""", longDesc = """ @@ -907,17 +934,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.4839631227077916 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 45, + index = 42, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.528871,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.528871,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA3""", longDesc = """ @@ -927,17 +954,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.0663389757683035 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 46, + index = 43, label = "X + CH2CHX <=> HX + CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.40576,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.40576,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA4""", longDesc = """ @@ -947,17 +977,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.3881636049191002 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 47, + index = 44, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.989262,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.989262,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEw""", longDesc = """ @@ -967,17 +1000,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.20538786082761362 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 48, + index = 45, label = "CH2CX <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.33021,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.33021,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEx""", longDesc = """ @@ -987,17 +1023,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.8390631260117516 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 49, + index = 46, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.85191,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.85191,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEy""", longDesc = """ @@ -1007,17 +1043,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8588864159537479 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 50, + index = 47, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.752948,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.752948,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE0""", longDesc = """ @@ -1027,17 +1066,18 @@ pubId: HansenFirst2018 reactionEnergy: -0.013588685396825895 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 51, + index = 48, label = "X + CH3CH2X <=> HX + CH3CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.598188,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(0.598188,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE1""", longDesc = """ @@ -1047,17 +1087,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.07499675409053452 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 52, + index = 49, label = "X + CH3CH2X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.24015,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.24015,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE2""", longDesc = """ @@ -1067,17 +1110,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.3020252171845641 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 53, + index = 50, label = "X + CH3CHX + X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.661663,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.661663,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE4""", longDesc = """ @@ -1087,17 +1133,18 @@ pubId: HansenFirst2018 reactionEnergy: -0.02224646374816075 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 54, + index = 51, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0948204,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.0948204,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE5""", longDesc = """ @@ -1107,17 +1154,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.7197727678285446 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 55, + index = 52, label = "X + CH3CHX <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.08535,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.08535,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIw""", longDesc = """ @@ -1127,17 +1177,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.26793254908989184 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 56, + index = 53, label = "X + CH3CX + X <=> HX + CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.08946,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.08946,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIx""", longDesc = """ @@ -1147,17 +1200,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.30936269916128367 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 57, + index = 54, label = "X + CH3CX <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.22496,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.22496,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIy""", longDesc = """ @@ -1167,17 +1221,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.9800766050757375 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 58, + index = 55, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.33398,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.33398,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI4""", longDesc = """ @@ -1187,17 +1244,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.3669100165425334 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", ) entry( - index = 59, + index = 56, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81894,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.81894,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI5""", longDesc = """ @@ -1207,17 +1264,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.6761106718913652 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 60, + index = 57, label = "X + CHCX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.65809,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.65809,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMw""", longDesc = """ @@ -1227,17 +1287,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8992872954113409 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ir", facet = "111", ) entry( - index = 61, + index = 58, label = "CHCX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.47737,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.47737,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMx""", longDesc = """ @@ -1247,7 +1310,7 @@ pubId: HansenFirst2018 reactionEnergy: -0.5147843020968139 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ir", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Ni/reactions.py b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py index 9255d6bbfd..242f7e34fb 100644 --- a/input/kinetics/libraries/Surface/cathub/Ni/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26059,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26059,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM0""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.7517773376312107 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26435,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26435,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM1""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.7864103543106467 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -51,7 +57,7 @@ index = 2, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.661272,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.661272,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcw""", longDesc = """ @@ -61,7 +67,10 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.02355594263644889 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -71,7 +80,7 @@ index = 3, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.593841,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.593841,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcx""", longDesc = """ @@ -81,7 +90,8 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.10424327419605106 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -91,7 +101,7 @@ index = 4, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.821482,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.821482,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcy""", longDesc = """ @@ -101,7 +111,8 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.13887629087548703 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.866629,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.866629,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcz""", longDesc = """ @@ -121,7 +132,10 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.16559174715075642 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -131,7 +145,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.0862,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(1.0862,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY5""", longDesc = """ @@ -141,7 +155,10 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.4062395661021583 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -151,7 +168,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.259606,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.259606,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcw""", longDesc = """ @@ -161,7 +178,10 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.5122143005137332 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -171,7 +191,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.890804,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.890804,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcx""", longDesc = """ @@ -181,7 +201,8 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.014683943009003997 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -191,7 +212,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.800034,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.800034,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcy""", longDesc = """ @@ -201,7 +222,8 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.10177152807591483 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -211,7 +233,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.07075,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.07075,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcz""", longDesc = """ @@ -221,7 +243,8 @@ pubId: WangTheory-aided2020, reactionEnergy: 0.3029850176535547 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -231,7 +254,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.632666,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.632666,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc0""", longDesc = """ @@ -241,7 +264,10 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.42183345777448267 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -251,7 +277,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.30254,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.30254,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc1""", longDesc = """ @@ -261,7 +287,10 @@ pubId: WangTheory-aided2020, reactionEnergy: -0.7327017493080348 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -271,7 +300,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQx""", longDesc = """ @@ -281,7 +310,8 @@ pubId: WangAchieving2021, reactionEnergy: -0.1855541625409387 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -292,7 +322,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.37574,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.37574,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQy""", longDesc = """ @@ -302,7 +332,10 @@ pubId: WangAchieving2021, reactionEnergy: -0.21205641888082027 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -312,7 +345,7 @@ index = 15, label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26748,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.26748,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQz""", longDesc = """ @@ -322,7 +355,10 @@ pubId: WangAchieving2021, reactionEnergy: -0.43229761422844604 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -333,7 +369,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2876,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.2876,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQ0""", longDesc = """ @@ -343,7 +379,10 @@ pubId: WangAchieving2021, reactionEnergy: 0.2404461249243468 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -353,7 +392,7 @@ index = 17, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg0""", longDesc = """ @@ -363,7 +402,8 @@ pubId: HansenFirst2018, reactionEnergy: -0.5288464656041469 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -373,7 +413,7 @@ index = 18, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg1""", longDesc = """ @@ -383,7 +423,8 @@ pubId: HansenFirst2018, reactionEnergy: 0.7371855372330174 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -393,7 +434,7 @@ index = 19, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.74953,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.74953,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg3""", longDesc = """ @@ -403,7 +444,7 @@ pubId: HansenFirst2018, reactionEnergy: 0.6147098822402768 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ni", facet = "111", @@ -413,7 +454,7 @@ index = 20, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.36642,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.36642,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg5""", longDesc = """ @@ -423,7 +464,7 @@ pubId: HansenFirst2018, reactionEnergy: 0.8267307222122326 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ni", facet = "111", @@ -433,7 +474,7 @@ index = 21, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.93575,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.93575,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDkw""", longDesc = """ @@ -443,7 +484,10 @@ pubId: HansenFirst2018, reactionEnergy: 0.5508780274540186 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -453,7 +497,7 @@ index = 22, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12524,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.12524,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk1""", longDesc = """ @@ -463,7 +507,10 @@ pubId: HansenFirst2018, reactionEnergy: 0.26397363271098584 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -473,7 +520,7 @@ index = 23, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.584182,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.584182,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk3""", longDesc = """ @@ -483,7 +530,8 @@ pubId: HansenFirst2018, reactionEnergy: -0.10619617166230455 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -493,7 +541,7 @@ index = 24, label = "CH3CHX + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02758,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.02758,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAw""", longDesc = """ @@ -503,7 +551,8 @@ pubId: HansenFirst2018, reactionEnergy: 0.14582764927763492 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -513,7 +562,7 @@ index = 25, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.269593,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.269593,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAy""", longDesc = """ @@ -523,7 +572,10 @@ pubId: HansenFirst2018, reactionEnergy: -0.4990681626368314 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -533,7 +585,7 @@ index = 26, label = "X + CH3CHX <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03948,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.03948,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAz""", longDesc = """ @@ -543,7 +595,10 @@ pubId: HansenFirst2018, reactionEnergy: 0.21834258898161352 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -553,7 +608,7 @@ index = 27, label = "X + CH3CX <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.33801,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.33801,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTA1""", longDesc = """ @@ -563,7 +618,10 @@ pubId: HansenFirst2018, reactionEnergy: 1.3264034537714906 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -573,7 +631,7 @@ index = 28, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3239,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.3239,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTEy""", longDesc = """ @@ -583,7 +641,10 @@ pubId: HansenFirst2018, reactionEnergy: 0.460808478994295 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", @@ -593,7 +654,7 @@ index = 29, label = "CHCX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.55749,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.55749,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTE0""", longDesc = """ @@ -603,7 +664,7 @@ pubId: HansenFirst2018, reactionEnergy: 0.6411460828967392 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ni", facet = "111", @@ -613,7 +674,7 @@ index = 30, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.18,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(2.18,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyNA==""", longDesc = """ @@ -623,7 +684,10 @@ pubId: WangUniversal2011, reactionEnergy: 0.48 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -633,7 +697,7 @@ index = 31, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM3MQ==""", longDesc = """ @@ -643,7 +707,8 @@ pubId: WangUniversal2011, reactionEnergy: -0.921 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -653,7 +718,7 @@ index = 32, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2NQ==""", longDesc = """ @@ -663,7 +728,8 @@ pubId: WangUniversal2011, reactionEnergy: -1.065 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", @@ -673,7 +739,7 @@ index = 33, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg1""", longDesc = """ @@ -683,38 +749,19 @@ pubId: CatappTrends2008, reactionEnergy: -0.38 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", ) -# entry( -# index = 34, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.94,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkz""", -# longDesc = -# """ -# equation : H(g) + * -> H*, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: -2.94 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ni", -# facet = "111", -# ) - entry( - index = 35, + index = 34, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.34,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.34,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mw==""", longDesc = """ @@ -724,17 +771,20 @@ pubId: WangUniversal2011, reactionEnergy: -0.445 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 36, + index = 35, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.34,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.34,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODMy""", longDesc = """ @@ -744,17 +794,20 @@ pubId: WangUniversal2011, reactionEnergy: -0.351 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", ) entry( - index = 37, + index = 36, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.84,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(0.84,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEyNg==""", longDesc = """ @@ -764,18 +817,21 @@ pubId: WangUniversal2011, reactionEnergy: -0.271 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", ) entry( - index = 38, + index = 37, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA3Ng==""", longDesc = """ @@ -785,37 +841,20 @@ pubId: WangUniversal2011, reactionEnergy: 0.295 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) -# entry( -# index = 39, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.49,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjU2""", -# longDesc = -# """ -# equation : H** -> H** + **, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: 0.11 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ni", -# facet = "100", -# ) - entry( - index = 40, + index = 38, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI3Mg==""", longDesc = """ @@ -825,17 +864,20 @@ pubId: FalsigOn2014, reactionEnergy: -0.91 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 41, + index = 39, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.67,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.67,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4MA==""", longDesc = """ @@ -845,17 +887,20 @@ pubId: WangUniversal2011, reactionEnergy: -0.6 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 42, + index = 40, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODEz""", longDesc = """ @@ -865,17 +910,20 @@ pubId: WangUniversal2011, reactionEnergy: 0.593 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "111", ) entry( - index = 43, + index = 41, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI1NQ==""", longDesc = """ @@ -885,17 +933,18 @@ pubId: WangUniversal2011, reactionEnergy: -1.207 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 44, + index = 42, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIxMw==""", longDesc = """ @@ -905,17 +954,18 @@ pubId: FalsigOn2014, reactionEnergy: -3.145 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 45, + index = 43, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.174,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.174,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAxNw==""", longDesc = """ @@ -925,17 +975,20 @@ pubId: WangUniversal2011, reactionEnergy: 0.251 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 46, + index = 44, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.02,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODc4""", longDesc = """ @@ -945,17 +998,20 @@ pubId: WangUniversal2011, reactionEnergy: 0.325 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", ) entry( - index = 47, + index = 45, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM2""", longDesc = """ @@ -965,7 +1021,8 @@ pubId: WangUniversal2011, reactionEnergy: -0.035 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ni", facet = "211", diff --git a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py index 3286ea58cb..082cb736f2 100644 --- a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26699,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26699,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI4""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.575621450872859 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20054,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.20054,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI5""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.5531115138728637 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -51,7 +57,7 @@ index = 2, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.958837,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.958837,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU5""", longDesc = """ @@ -61,7 +67,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.03095308519550599 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -71,7 +78,7 @@ index = 3, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.901739,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.901739,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYw""", longDesc = """ @@ -81,7 +88,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.05346302219550125 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -91,7 +99,7 @@ index = 4, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28206,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(1.28206,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYx""", longDesc = """ @@ -101,7 +109,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.4294684278429486 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17456,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(1.17456,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM0""", longDesc = """ @@ -121,7 +132,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.36504887795308605 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -131,7 +145,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.30475,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(1.30475,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM2""", longDesc = """ @@ -141,7 +155,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.4804277306247968 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -151,7 +168,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.509346,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.509346,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM3""", longDesc = """ @@ -161,7 +178,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.47169274036423303 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -171,7 +191,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.05558,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.05558,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM4""", longDesc = """ @@ -181,7 +201,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.18439372497959994 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -191,7 +212,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.977892,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.977892,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM5""", longDesc = """ @@ -201,7 +222,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.10442232500645332 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -211,7 +233,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.37933,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.37933,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQw""", longDesc = """ @@ -221,7 +243,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.48558306336053647 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -231,7 +254,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.865005,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.865005,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQx""", longDesc = """ @@ -241,7 +264,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.032313382282154635 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -251,7 +277,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.874132,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.874132,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQy""", longDesc = """ @@ -261,7 +287,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.005748404830228537 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", @@ -271,7 +300,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTkz""", longDesc = """ @@ -281,7 +310,8 @@ pubId: WangAchieving2021 reactionEnergy: 1.1274242823128588 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", @@ -292,7 +322,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20085,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.20085,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk0""", longDesc = """ @@ -302,7 +332,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.20887132629286498 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", @@ -313,7 +346,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.39259,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.39259,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk1""", longDesc = """ @@ -323,7 +356,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.5828880041954108 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", @@ -334,7 +370,7 @@ label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.13868,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.13868,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk2""", longDesc = """ @@ -344,57 +380,20 @@ pubId: WangAchieving2021 reactionEnergy: -0.24122035686741583 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkw""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.88 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Pd", -# facet = "111", -# ) - -# entry( -# index = 18, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.15,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjM4""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.07 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Pd", -# facet = "100", -# ) - entry( - index = 19, + index = 17, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.38,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODEy""", longDesc = """ @@ -404,17 +403,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.389 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 20, + index = 18, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODM3""", longDesc = """ @@ -424,18 +426,21 @@ pubId: WangUniversal2011 reactionEnergy: -0.16 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 21, + index = 19, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", longDesc = """ @@ -445,18 +450,28 @@ pubId: WangUniversal2011 reactionEnergy: 0.325 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.285073612758 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 22, + index = 20, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", longDesc = """ @@ -466,17 +481,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.525 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.278231514079 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 23, + index = 21, label = "HCOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.12419,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.12419,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTc1""", longDesc = """ @@ -486,17 +509,17 @@ pubId: Studt et al submitted reactionEnergy: -0.93555 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "211", ) entry( - index = 24, + index = 22, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.84,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.84,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkx""", longDesc = """ @@ -506,17 +529,18 @@ pubId: CatappTrends2008 reactionEnergy: 0.74 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 25, + index = 23, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyMA==""", longDesc = """ @@ -526,17 +550,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.787 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 26, + index = 24, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.68363,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.68363,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyOQ==""", longDesc = """ @@ -546,17 +573,18 @@ pubId: Studt et al submitted reactionEnergy: -0.14124 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 27, + index = 25, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNg==""", longDesc = """ @@ -566,17 +594,18 @@ pubId: Studt et al submitted reactionEnergy: 0.12029 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 28, + index = 26, label = "OCH2X + X <=> HX + HCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.55559,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.55559,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0MQ==""", longDesc = """ @@ -586,18 +615,21 @@ pubId: Studt et al submitted reactionEnergy: -0.42032 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 29, + index = 27, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA3OA==""", longDesc = """ @@ -607,18 +639,21 @@ pubId: WangUniversal2011 reactionEnergy: 0.24 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 30, + index = 28, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0MQ==""", longDesc = """ @@ -628,17 +663,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.72 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 31, + index = 29, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3Nw==""", longDesc = """ @@ -648,18 +686,19 @@ pubId: WangUniversal2011 reactionEnergy: -0.47 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 32, + index = 30, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.86,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.86,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4OQ==""", longDesc = """ @@ -669,17 +708,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.14 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 33, + index = 31, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4MQ==""", longDesc = """ @@ -689,17 +731,18 @@ pubId: FalsigOn2014 reactionEnergy: -0.725 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 34, + index = 32, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwNw==""", longDesc = """ @@ -709,17 +752,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.213 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 35, + index = 33, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.792,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.792,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxMQ==""", longDesc = """ @@ -729,17 +773,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.682 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 36, + index = 34, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyNw==""", longDesc = """ @@ -749,17 +796,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.48 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 37, + index = 35, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.77,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2.77,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM0MQ==""", longDesc = """ @@ -769,17 +817,20 @@ pubId: FalsigOn2014 reactionEnergy: 1.03 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 38, + index = 36, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.827,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.827,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM0NQ==""", longDesc = """ @@ -789,17 +840,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.967 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "211", ) entry( - index = 39, + index = 37, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.41,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(3.41,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1NQ==""", longDesc = """ @@ -809,18 +860,21 @@ pubId: WangUniversal2011 reactionEnergy: 1.93 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 40, + index = 38, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", longDesc = """ @@ -830,17 +884,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.542 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.219558597761 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 41, + index = 39, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.263,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.263,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMQ==""", longDesc = """ @@ -850,17 +912,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.623 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 42, + index = 40, label = "COOHX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2Mg==""", longDesc = """ @@ -870,17 +935,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.11 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "211", ) entry( - index = 43, + index = 41, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2NQ==""", longDesc = """ @@ -890,17 +955,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.23 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "211", ) entry( - index = 44, + index = 42, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4MA==""", longDesc = """ @@ -910,17 +975,18 @@ pubId: YooTheoretical2014 reactionEnergy: -0.71 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 45, + index = 43, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4OQ==""", longDesc = """ @@ -930,17 +996,18 @@ pubId: YooTheoretical2014 reactionEnergy: -0.58 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 46, + index = 44, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.99,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.99,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5OA==""", longDesc = """ @@ -950,17 +1017,20 @@ pubId: YooTheoretical2014 reactionEnergy: -0.17 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "211", ) entry( - index = 47, + index = 45, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.278261,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.278261,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2Nzk=""", longDesc = """ @@ -970,17 +1040,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.669513815839 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 48, + index = 46, label = "X + H3COX <=> HX + CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.14806,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.14806,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODU=""", longDesc = """ @@ -990,17 +1060,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.0872325574892 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 49, + index = 47, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.829756,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.829756,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDc=""", longDesc = """ @@ -1010,17 +1083,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.00665291154291 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 50, + index = 48, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.579256,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.579256,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzU=""", longDesc = """ @@ -1030,17 +1104,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.38272758649 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 51, + index = 49, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.905763,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.905763,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDE=""", longDesc = """ @@ -1050,17 +1127,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.159325992863 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 52, + index = 50, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.587563,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.587563,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDc=""", longDesc = """ @@ -1070,38 +1150,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.971622912111 eV -A factor estimation = kb*298/h/10 s^-1 -""", - metal = "Pd", - facet = "111", -) - -entry( - index = 53, - label = "X + CH3X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTM=""", - longDesc = -""" -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.285073612758 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 54, + index = 51, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.987333,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.987333,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTk=""", longDesc = """ @@ -1111,17 +1170,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0322436545102 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 55, + index = 52, label = "X + CHOHX + X <=> HX + HCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.745581,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.745581,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjU=""", longDesc = """ @@ -1131,17 +1193,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.336259860749 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 56, + index = 53, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.26603,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.26603,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODM=""", longDesc = """ @@ -1151,17 +1214,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.310304961371 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 57, + index = 54, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODk=""", longDesc = """ @@ -1171,17 +1235,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.0270354634558 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 58, + index = 55, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.31418,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.31418,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTU=""", longDesc = """ @@ -1191,17 +1256,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.591018902109 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 59, + index = 56, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.63932,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.63932,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDE=""", longDesc = """ @@ -1211,59 +1276,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0922442823648 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Pd", - facet = "111", -) - -entry( - index = 60, - label = "X + X + H2O <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDc=""", - longDesc = -""" -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.219558597761 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 61, - label = "X + X + CH4 <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTM=""", - longDesc = -""" -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.278231514079 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) -""", - metal = "Pd", - facet = "111", -) - -entry( - index = 62, + index = 57, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.15951,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.15951,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTk=""", longDesc = """ @@ -1273,17 +1297,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.531420322484 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 63, + index = 58, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26775,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.26775,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjU=""", longDesc = """ @@ -1293,17 +1320,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.2931777755 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 64, + index = 59, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzE=""", longDesc = """ @@ -1313,17 +1343,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.239356853213 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 65, + index = 60, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.772732,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.772732,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzc=""", longDesc = """ @@ -1333,17 +1364,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0327335274633 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 66, + index = 61, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.123846,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.123846,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDM=""", longDesc = """ @@ -1353,17 +1385,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -1.23463251346 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 67, + index = 62, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU0""", longDesc = """ @@ -1373,17 +1408,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.6041198234306648 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 68, + index = 63, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU1""", longDesc = """ @@ -1393,17 +1429,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.17933295961120166 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 69, + index = 64, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.44606,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.44606,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU2""", longDesc = """ @@ -1413,17 +1450,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.6488743204099592 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 70, + index = 65, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.16968,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.16968,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU4""", longDesc = """ @@ -1433,17 +1470,17 @@ pubId: HansenFirst2018 reactionEnergy: 1.1759970808634534 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 71, + index = 66, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41309,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.41309,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU5""", longDesc = """ @@ -1453,17 +1490,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.47487574466504157 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 72, + index = 67, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.5494,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.5494,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYx""", longDesc = """ @@ -1473,17 +1513,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.34357292045024224 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 73, + index = 68, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.838373,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.838373,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYy""", longDesc = """ @@ -1493,17 +1533,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.05395269344444387 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 74, + index = 69, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54202,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.54202,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY0""", longDesc = """ @@ -1513,17 +1556,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.6825931721250527 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 75, + index = 70, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.813907,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.813907,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY2""", longDesc = """ @@ -1533,17 +1579,18 @@ pubId: HansenFirst2018 reactionEnergy: -0.11240853095659986 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 76, + index = 71, label = "X + CH3CH2X <=> HX + CH3CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12727,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.12727,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY3""", longDesc = """ @@ -1553,17 +1600,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.23159290081821382 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 77, + index = 72, label = "X + CH3CHX + X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02958,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02958,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcw""", longDesc = """ @@ -1573,17 +1623,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.13087431289022788 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 78, + index = 73, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488743,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.488743,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcx""", longDesc = """ @@ -1593,17 +1644,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.6138357845484279 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 79, + index = 74, label = "X + CH3CX + X <=> HX + CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.53876,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.53876,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcz""", longDesc = """ @@ -1613,17 +1667,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.5836934612016194 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 80, + index = 75, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.71709,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.71709,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgw""", longDesc = """ @@ -1633,17 +1688,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.03997719814651646 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", ) entry( - index = 81, + index = 76, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.52152,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.52152,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgx""", longDesc = """ @@ -1653,17 +1708,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.5755292293324601 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 82, + index = 77, label = "X + CHCX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.77467,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.77467,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgy""", longDesc = """ @@ -1673,17 +1731,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.8680141349323094 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pd", facet = "111", ) entry( - index = 83, + index = 78, label = "CHCX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.70036,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.70036,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgz""", longDesc = """ @@ -1693,7 +1754,7 @@ pubId: HansenFirst2018 reactionEnergy: -0.1582061083172448 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pd", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Pt/reactions.py b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py index 5576085e6c..0cd7f64bee 100644 --- a/input/kinetics/libraries/Surface/cathub/Pt/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.999417,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.999417,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIw""", longDesc = """ @@ -20,7 +20,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.219812198280124 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -30,7 +33,7 @@ index = 1, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.930462,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.930462,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIx""", longDesc = """ @@ -39,7 +42,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.2048776384035591 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -49,7 +55,7 @@ index = 2, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.904654,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.904654,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQy""", longDesc = """ @@ -58,7 +64,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.22193808763404377 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -68,7 +77,7 @@ index = 3, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.928949,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.928949,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQz""", longDesc = """ @@ -77,7 +86,8 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: -0.015925870626233518 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -87,7 +97,7 @@ index = 4, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.940369,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.940369,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ0""", longDesc = """ @@ -96,7 +106,8 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: -0.000991310749668628 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -106,7 +117,7 @@ index = 5, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03353,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(1.03353,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ1""", longDesc = """ @@ -115,7 +126,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.31443420733558014 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -125,7 +139,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.87615,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.87615,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTg5""", longDesc = """ @@ -134,7 +148,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.16410069941775873 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -144,7 +161,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.384566,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.384566,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkw""", longDesc = """ @@ -153,7 +170,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: -0.6691781342378817 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -163,7 +183,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.81539,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.81539,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkx""", longDesc = """ @@ -172,7 +192,8 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.053789014607900754 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -182,7 +203,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.723477,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.723477,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTky""", longDesc = """ @@ -191,7 +212,8 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: -0.15132481866749004 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -201,7 +223,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.25283,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.25283,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkz""", longDesc = """ @@ -210,7 +232,8 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.4435420195222832 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -220,7 +243,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.846223,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.846223,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk0""", longDesc = """ @@ -229,7 +252,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: -0.09019417266245 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -239,7 +265,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.844055,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.844055,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk1""", longDesc = """ @@ -248,7 +274,10 @@ dftFunctional : BEEF-vdW, pubId: WangTheory-aided2020, reactionEnergy: 0.037358100729761645 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", @@ -258,7 +287,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDg5""", longDesc = """ @@ -267,7 +296,8 @@ dftFunctional : BEEF-vdW, pubId: WangAchieving2021, reactionEnergy: 1.179013939021388 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", @@ -277,7 +307,7 @@ index = 14, label = "HX + NX <=> X + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.22211,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.22211,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkw""", longDesc = """ @@ -286,7 +316,10 @@ dftFunctional : BEEF-vdW, pubId: WangAchieving2021, reactionEnergy: -0.16545209198375233 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", @@ -296,7 +329,7 @@ index = 15, label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.40603,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.40603,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkx""", longDesc = """ @@ -305,7 +338,10 @@ dftFunctional : BEEF-vdW, pubId: WangAchieving2021, reactionEnergy: -0.7814711139653809 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", @@ -315,7 +351,7 @@ index = 16, label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.36714,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.36714,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDky""", longDesc = """ @@ -324,36 +360,20 @@ dftFunctional : BEEF-vdW, pubId: WangAchieving2021, reactionEnergy: -0.037949881923850626 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.91,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkx""", -# longDesc = -# """ -# equation : H(g) + * -> H*, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: -2.91 eV -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Pt", -# facet = "100", -# ) - entry( - index = 18, + index = 17, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODE2""", longDesc = """ @@ -362,17 +382,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.582 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 19, + index = 18, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.58007,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.58007,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODIz""", longDesc = """ @@ -381,17 +404,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.17734 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 20, + index = 19, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODQ2""", longDesc = """ @@ -400,17 +423,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.07 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 21, + index = 20, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.76984,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.76984,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTA5""", longDesc = """ @@ -419,17 +445,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.13408 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 22, + index = 21, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE0""", longDesc = """ @@ -438,17 +465,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.07823 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 23, + index = 22, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIw""", longDesc = """ @@ -457,17 +485,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.11775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 24, + index = 23, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.42325,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.42325,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTQ0""", longDesc = """ @@ -476,17 +505,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.00225 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 25, + index = 24, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.75,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTUx""", longDesc = """ @@ -495,17 +527,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.242 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 26, + index = 25, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.07,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.07,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTU4""", longDesc = """ @@ -514,17 +549,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.294 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 27, + index = 26, label = "OCHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.06213,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.06213,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTc0""", longDesc = """ @@ -533,17 +571,17 @@ dftFunctional : RPBE, pubId: Studt et al submitted, reactionEnergy: -1.18766 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 28, + index = 27, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg5""", longDesc = """ @@ -552,17 +590,18 @@ dftFunctional : RPBE, pubId: CatappTrends2008, reactionEnergy: 0.96 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 29, + index = 28, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.238,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.238,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAxOQ==""", longDesc = """ @@ -571,17 +610,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.458 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 30, + index = 29, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.61268,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.61268,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyNw==""", longDesc = """ @@ -590,17 +632,18 @@ dftFunctional : RPBE, pubId: Studt et al submitted, reactionEnergy: -0.30927 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 31, + index = 30, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNQ==""", longDesc = """ @@ -609,17 +652,18 @@ dftFunctional : RPBE, pubId: Studt et al submitted, reactionEnergy: -0.25706 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 32, + index = 31, label = "OCH2X + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.35519,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.35519,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzOQ==""", longDesc = """ @@ -628,17 +672,20 @@ dftFunctional : RPBE, pubId: Studt et al submitted, reactionEnergy: -0.52383 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 33, + index = 32, label = "CH2NX <=> NX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA5Ng==""", longDesc = """ @@ -647,17 +694,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.632 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 34, + index = 33, label = "CNX <=> CX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.89,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.89,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA5Nw==""", longDesc = """ @@ -666,17 +713,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 1.025 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 35, + index = 34, label = "NHX + X <=> HX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(4.1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(4.1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEwOA==""", longDesc = """ @@ -685,17 +732,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.498 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 36, + index = 35, label = "CH2NHX <=> NHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mg==""", longDesc = """ @@ -704,17 +754,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.307 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 37, + index = 36, label = "CHNHX <=> CHX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.74,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.74,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1MA==""", longDesc = """ @@ -723,17 +773,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.062 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 38, + index = 37, label = "CNHX <=> CX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mg==""", longDesc = """ @@ -742,17 +792,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 1.16 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 39, + index = 38, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2NA==""", longDesc = """ @@ -761,17 +811,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.96 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 40, + index = 39, label = "CH2NH2X + X <=> CH2X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mg==""", longDesc = """ @@ -780,17 +831,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.218 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 41, + index = 40, label = "CHNH2X + X <=> CHX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mw==""", longDesc = """ @@ -799,17 +853,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.213 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 42, + index = 41, label = "CNH2X + X <=> CX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.62,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(2.62,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5OA==""", longDesc = """ @@ -818,17 +875,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.465 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 43, + index = 42, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4Nw==""", longDesc = """ @@ -837,17 +897,18 @@ dftFunctional : RPBE, pubId: FalsigOn2014, reactionEnergy: -0.925 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 44, + index = 43, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4OA==""", longDesc = """ @@ -856,17 +917,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.423 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 45, + index = 44, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mg==""", longDesc = """ @@ -875,17 +937,18 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: -0.3 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 46, + index = 45, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.632,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.632,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwNg==""", longDesc = """ @@ -894,17 +957,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.272 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 47, + index = 46, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.937,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.937,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxOA==""", longDesc = """ @@ -913,17 +979,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.337 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 48, + index = 47, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.55,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2.55,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMzMw==""", longDesc = """ @@ -932,17 +998,20 @@ dftFunctional : RPBE, pubId: FalsigOn2014, reactionEnergy: 0.46 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 49, + index = 48, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM0OQ==""", longDesc = """ @@ -951,17 +1020,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 2.25 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 50, + index = 49, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.112,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.112,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1Mw==""", longDesc = """ @@ -970,17 +1042,17 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.862 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 51, + index = 50, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.9,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.9,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM5Mw==""", longDesc = """ @@ -989,17 +1061,20 @@ dftFunctional : RPBE, pubId: WangUniversal2011, reactionEnergy: 0.656 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 52, + index = 51, label = "COOHX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2Ng==""", longDesc = """ @@ -1008,17 +1083,17 @@ dftFunctional : RPBE, pubId: YooTheoretical2014, reactionEnergy: 0.41 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "211", ) entry( - index = 53, + index = 52, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2OQ==""", longDesc = """ @@ -1027,17 +1102,17 @@ dftFunctional : RPBE, pubId: YooTheoretical2014, reactionEnergy: -0.31 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 54, + index = 53, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4MQ==""", longDesc = """ @@ -1046,17 +1121,18 @@ dftFunctional : RPBE, pubId: YooTheoretical2014, reactionEnergy: -0.84 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 55, + index = 54, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5MQ==""", longDesc = """ @@ -1065,17 +1141,18 @@ dftFunctional : RPBE, pubId: YooTheoretical2014, reactionEnergy: -0.4 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 56, + index = 55, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.18,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(1.18,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjQwMA==""", longDesc = """ @@ -1084,17 +1161,20 @@ dftFunctional : RPBE, pubId: YooTheoretical2014, reactionEnergy: -0.18 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "211", ) entry( - index = 57, + index = 56, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.447366,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.447366,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODE=""", longDesc = """ @@ -1103,17 +1183,17 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.33658789398 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 58, + index = 57, label = "X + H3COX <=> HX + CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17409,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.17409,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODc=""", longDesc = """ @@ -1122,17 +1202,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.0920782929024 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 59, + index = 58, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.873173,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.873173,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDk=""", longDesc = """ @@ -1141,17 +1224,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.540320350177 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 60, + index = 59, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488189,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.488189,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzc=""", longDesc = """ @@ -1160,17 +1244,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.233971175883 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 61, + index = 60, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.864556,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.864556,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDM=""", longDesc = """ @@ -1179,17 +1266,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.0430737177376 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 62, + index = 61, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.924194,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.924194,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDk=""", longDesc = """ @@ -1198,17 +1288,17 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.702005298022 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 63, + index = 62, label = "X + CH3X <=> HX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07538,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07538,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTU=""", longDesc = """ @@ -1217,17 +1307,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.447704836493 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 64, + index = 63, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.09126,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(1.09126,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjE=""", longDesc = """ @@ -1236,17 +1329,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.282531048972 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 65, + index = 64, label = "X + CHOHX + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.340305,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.340305,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njc=""", longDesc = """ @@ -1255,17 +1351,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.192318232585 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 66, + index = 65, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.80655,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.80655,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODU=""", longDesc = """ @@ -1274,17 +1371,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.328953195669 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 67, + index = 66, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTE=""", longDesc = """ @@ -1293,17 +1391,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.412708138145 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 68, + index = 67, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.275777,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.275777,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTc=""", longDesc = """ @@ -1312,17 +1411,17 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.832361438108 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 69, + index = 68, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7029,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.7029,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDM=""", longDesc = """ @@ -1331,17 +1430,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.266156325917 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 70, + index = 69, label = "X + X + H2O <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDk=""", longDesc = """ @@ -1350,17 +1450,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.687325776191 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 71, + index = 70, label = "X + X + CH4 <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTU=""", longDesc = """ @@ -1369,17 +1470,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.162446322385 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 72, + index = 71, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7264,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.7264,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjE=""", longDesc = """ @@ -1388,17 +1490,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.304254714007 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 73, + index = 72, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.33159,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.33159,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjc=""", longDesc = """ @@ -1407,17 +1512,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: 0.608222143812 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 74, + index = 73, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzM=""", longDesc = """ @@ -1426,17 +1534,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.339846049188 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 75, + index = 74, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.380957,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.380957,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzk=""", longDesc = """ @@ -1445,17 +1554,18 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -0.131400853192 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 76, + index = 75, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.119445,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.119445,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDU=""", longDesc = """ @@ -1464,17 +1574,20 @@ dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, reactionEnergy: -1.01473261691 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 77, + index = 76, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEy""", longDesc = """ @@ -1483,17 +1596,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.039370928512653336 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 78, + index = 77, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEz""", longDesc = """ @@ -1502,17 +1616,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.10822661724523641 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 79, + index = 78, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.84383,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.84383,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE1""", longDesc = """ @@ -1521,17 +1636,17 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.6252559946442489 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 80, + index = 79, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.29865,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.29865,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE2""", longDesc = """ @@ -1540,17 +1655,17 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.7757300559314899 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 81, + index = 80, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.348,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.348,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE3""", longDesc = """ @@ -1559,17 +1674,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.2779333453217987 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 82, + index = 81, label = "X + CH2CHX <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75296,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.75296,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE4""", longDesc = """ @@ -1578,17 +1696,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.16063724149717018 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 83, + index = 82, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6561,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.6561,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE5""", longDesc = """ @@ -1597,17 +1718,17 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.045708800229476765 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 84, + index = 83, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2408,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.2408,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIw""", longDesc = """ @@ -1616,17 +1737,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.06311626339447685 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 85, + index = 84, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.51988,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.51988,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIx""", longDesc = """ @@ -1635,17 +1759,17 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.8273730469809379 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 86, + index = 85, label = "X + CCH2X <=> HX + CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.12687,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(2.12687,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIy""", longDesc = """ @@ -1654,17 +1778,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 1.075023522193078 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 87, + index = 86, label = "X + CH2CH3X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.952032,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.952032,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI0""", longDesc = """ @@ -1673,17 +1800,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.04431183577980846 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 88, + index = 87, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02577,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.02577,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI1""", longDesc = """ @@ -1692,17 +1820,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.23460662973229773 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 89, + index = 88, label = "CHCH3X + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.28368,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.28368,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI3""", longDesc = """ @@ -1711,17 +1842,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.2789184654975543 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 90, + index = 89, label = "X + CHCH3X + X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.937689,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.937689,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI4""", longDesc = """ @@ -1730,17 +1862,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.0009851201612036675 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 91, + index = 90, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.666298,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.666298,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI5""", longDesc = """ @@ -1749,17 +1882,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.6720497808419168 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 92, + index = 91, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.56912,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.56912,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMw""", longDesc = """ @@ -1768,17 +1904,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.2865575856412761 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 93, + index = 92, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.67885,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.67885,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMx""", longDesc = """ @@ -1787,17 +1926,18 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.510427419183543 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 94, + index = 93, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.92687,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.92687,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMy""", longDesc = """ @@ -1806,17 +1946,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 1.0065192004840355 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 95, + index = 94, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.61237,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.61237,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM4""", longDesc = """ @@ -1825,17 +1968,17 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.46949537354521453 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", ) entry( - index = 96, + index = 95, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9186,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.9186,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM5""", longDesc = """ @@ -1844,17 +1987,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 0.8512700173305348 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 97, + index = 96, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81259,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.81259,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQw""", longDesc = """ @@ -1863,17 +2009,20 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: 1.0157081451034173 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Pt", facet = "111", ) entry( - index = 98, + index = 97, label = "CCHX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.37959,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.37959,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQx""", longDesc = """ @@ -1882,7 +2031,7 @@ dftFunctional : BEEF-vdW, pubId: HansenFirst2018, reactionEnergy: -0.6997383855632506 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Pt", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py index 4012e46490..bb0f491e4d 100644 --- a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.974198,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.974198,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI3""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.484577874885872 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.550722,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.550722,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU0""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.026360075717093423 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -51,7 +57,7 @@ index = 2, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.700106,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.700106,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU1""", longDesc = """ @@ -61,7 +67,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.005596157134277746 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -71,7 +78,7 @@ index = 3, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.684996,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.684996,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU2""", longDesc = """ @@ -81,7 +88,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.004073408083058894 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -91,7 +99,7 @@ index = 4, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.00171,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.00171,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc0""", longDesc = """ @@ -101,7 +109,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.4830551258346531 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.682596,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.682596,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjIy""", longDesc = """ @@ -121,7 +132,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.12046479637501761 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -131,7 +145,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.54571,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.54571,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI0""", longDesc = """ @@ -141,7 +155,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.04435387544799596 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -151,7 +168,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0503398,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.0503398,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI1""", longDesc = """ @@ -161,7 +178,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.6454775631427765 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -171,7 +191,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.674647,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.674647,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI2""", longDesc = """ @@ -181,7 +201,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.10377891184180044 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -191,7 +212,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.605486,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.605486,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI3""", longDesc = """ @@ -201,7 +222,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.07203751284396276 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -211,7 +233,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.983203,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.983203,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI4""", longDesc = """ @@ -221,7 +243,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.3325148113653995 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -231,7 +254,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.368631,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.368631,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI5""", longDesc = """ @@ -241,7 +264,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.3678347794339061 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -251,7 +277,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.332235,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.332235,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjMw""", longDesc = """ @@ -261,7 +287,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.2876458244572859 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -271,7 +300,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAx""", longDesc = """ @@ -281,7 +310,8 @@ pubId: WangAchieving2021 reactionEnergy: -0.9159455611079466 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", @@ -292,7 +322,7 @@ label = "HX + NX <=> X + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.46328,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.46328,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAy""", longDesc = """ @@ -302,7 +332,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.08934354869415984 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", @@ -313,7 +346,7 @@ label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17609,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.17609,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAz""", longDesc = """ @@ -323,7 +356,10 @@ pubId: WangAchieving2021 reactionEnergy: -0.28173117034020834 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", @@ -333,7 +369,7 @@ index = 16, label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.24014,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.24014,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTA0""", longDesc = """ @@ -343,7 +379,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.19994272661278956 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", @@ -353,7 +392,7 @@ index = 17, label = "X + OHX <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.27244,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.27244,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDA5NQ==""", longDesc = """ @@ -363,7 +402,10 @@ pubId: YangIntrinsic2016 reactionEnergy: -0.0285929070378 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -373,7 +415,7 @@ index = 18, label = "X + COHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDA5Nw==""", longDesc = """ @@ -383,7 +425,10 @@ pubId: YangIntrinsic2016 reactionEnergy: -0.733560028253 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -394,7 +439,7 @@ label = "X + CHX <=> CX + HX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", longDesc = """ @@ -404,7 +449,17 @@ pubId: YangIntrinsic2016 reactionEnergy: 0.459500019555 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.424 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -414,7 +469,7 @@ index = 20, label = "X + COHX <=> CX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDExOQ==""", longDesc = """ @@ -424,7 +479,10 @@ pubId: YangIntrinsic2016 reactionEnergy: 0.676739118877 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", @@ -434,7 +492,7 @@ index = 21, label = "X + CHOHX <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.833567,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.833567,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDEyNw==""", longDesc = """ @@ -444,78 +502,20 @@ pubId: YangIntrinsic2016 reactionEnergy: -0.44748272351 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Rh", - facet = "111", -) - -# entry( -# index = 22, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTg5""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.88 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Rh", -# facet = "100", -# ) - -# entry( -# index = 23, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.52,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjU5""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.12 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Rh", -# facet = "111", -# ) - -entry( - index = 24, - label = "CHX + X <=> CX + HX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODEx""", - longDesc = -""" -equation : CH* -> C* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.424 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 25, + index = 22, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.08661,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.08661,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODIy""", longDesc = """ @@ -525,17 +525,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.00534 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 26, + index = 23, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.78,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.78,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODM4""", longDesc = """ @@ -545,18 +545,21 @@ pubId: WangUniversal2011 reactionEnergy: -0.242 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 27, + index = 24, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", longDesc = """ @@ -566,17 +569,27 @@ pubId: WangUniversal2011 reactionEnergy: 0.17 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.179012545617 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 28, + index = 25, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.35294,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.35294,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTA4""", longDesc = """ @@ -586,17 +599,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.26608 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 29, + index = 26, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTEz""", longDesc = """ @@ -606,17 +620,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.03023 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 30, + index = 27, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE4""", longDesc = """ @@ -626,18 +641,19 @@ pubId: WangUniversal2011 reactionEnergy: 0.05775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 31, + index = 28, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", longDesc = """ @@ -647,17 +663,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.52 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.303046392452 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 32, + index = 29, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.13325,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.13325,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM4""", longDesc = """ @@ -667,17 +691,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.13775 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 33, + index = 30, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.15,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.15,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM5""", longDesc = """ @@ -687,17 +714,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.138 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 34, + index = 31, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTQ1""", longDesc = """ @@ -707,17 +737,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.116 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 35, + index = 32, label = "OCHX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(-0.00361,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(-0.00361,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTcz""", longDesc = """ @@ -727,17 +760,17 @@ pubId: Studt et al submitted reactionEnergy: -1.16342 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 36, + index = 33, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg0""", longDesc = """ @@ -747,17 +780,18 @@ pubId: CatappTrends2008 reactionEnergy: -0.47 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 37, + index = 34, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.094,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.094,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAxMw==""", longDesc = """ @@ -767,17 +801,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.153 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 38, + index = 35, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.67499,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.67499,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAyOA==""", longDesc = """ @@ -787,17 +824,18 @@ pubId: Studt et al submitted reactionEnergy: -0.04646 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 39, + index = 36, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNA==""", longDesc = """ @@ -807,17 +845,18 @@ pubId: Studt et al submitted reactionEnergy: -0.64978 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 40, + index = 37, label = "OCH2X + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.41239,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.41239,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA0MA==""", longDesc = """ @@ -827,18 +866,21 @@ pubId: Studt et al submitted reactionEnergy: -0.04926 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 41, + index = 38, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA2OA==""", longDesc = """ @@ -848,17 +890,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.142 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 42, + index = 39, label = "CNX <=> CX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA4MQ==""", longDesc = """ @@ -868,17 +913,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.115 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 43, + index = 40, label = "CH2NX <=> NX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA4Mw==""", longDesc = """ @@ -888,17 +933,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.178 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 44, + index = 41, label = "CNHX <=> CX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEzMg==""", longDesc = """ @@ -908,17 +953,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.16 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 45, + index = 42, label = "CHNHX <=> CHX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEzMw==""", longDesc = """ @@ -928,18 +973,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.658 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 46, + index = 43, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.66,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(1.66,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEzNQ==""", longDesc = """ @@ -949,17 +994,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.288 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 47, + index = 44, label = "CH2NHX <=> NHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE0MA==""", longDesc = """ @@ -969,17 +1017,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.017 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 48, + index = 45, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2Nw==""", longDesc = """ @@ -989,17 +1037,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.2 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 49, + index = 46, label = "CH2NH2X + X <=> CH2X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3MA==""", longDesc = """ @@ -1009,17 +1058,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.458 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 50, + index = 47, label = "CNH2X + X <=> CX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(1.2,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3Mg==""", longDesc = """ @@ -1029,17 +1081,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.365 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 51, + index = 48, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4NQ==""", longDesc = """ @@ -1049,17 +1104,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.29 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 52, + index = 49, label = "CHNH2X + X <=> CHX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE4Ng==""", longDesc = """ @@ -1069,17 +1127,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.803 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 53, + index = 50, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIyNA==""", longDesc = """ @@ -1089,17 +1150,18 @@ pubId: FalsigOn2014 reactionEnergy: -2.845 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 54, + index = 51, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI0Mw==""", longDesc = """ @@ -1109,17 +1171,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.177 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 55, + index = 52, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI3NA==""", longDesc = """ @@ -1129,17 +1192,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.34 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 56, + index = 53, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.302,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.302,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mw==""", longDesc = """ @@ -1149,17 +1213,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.378 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 57, + index = 54, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwMg==""", longDesc = """ @@ -1169,17 +1236,20 @@ pubId: FalsigOn2014 reactionEnergy: -0.83 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 58, + index = 55, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.532,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.532,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwNA==""", longDesc = """ @@ -1189,17 +1259,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.458 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 59, + index = 56, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.737,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.737,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwOA==""", longDesc = """ @@ -1209,17 +1279,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.373 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 60, + index = 57, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxOQ==""", longDesc = """ @@ -1229,18 +1299,21 @@ pubId: WangUniversal2011 reactionEnergy: 0.69 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 61, + index = 58, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", longDesc = """ @@ -1250,17 +1323,25 @@ pubId: WangUniversal2011 reactionEnergy: 0.111 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.11905627232 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 62, + index = 59, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM5Ng==""", longDesc = """ @@ -1270,17 +1351,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.216 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 63, + index = 60, label = "COOHX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.01,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.01,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM2Nw==""", longDesc = """ @@ -1290,17 +1374,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.54 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 64, + index = 61, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3Ng==""", longDesc = """ @@ -1310,17 +1394,17 @@ pubId: YooTheoretical2014 reactionEnergy: 0.95 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "211", ) entry( - index = 65, + index = 62, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3Nw==""", longDesc = """ @@ -1330,17 +1414,18 @@ pubId: YooTheoretical2014 reactionEnergy: -1.45 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 66, + index = 63, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4NQ==""", longDesc = """ @@ -1350,17 +1435,18 @@ pubId: YooTheoretical2014 reactionEnergy: -1.86 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 67, + index = 64, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.81,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.81,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5Ng==""", longDesc = """ @@ -1370,17 +1456,20 @@ pubId: YooTheoretical2014 reactionEnergy: -0.75 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "211", ) entry( - index = 68, + index = 65, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.144257,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.144257,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODI=""", longDesc = """ @@ -1390,17 +1479,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.479880530562 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 69, + index = 66, label = "X + H3COX <=> HX + CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.709407,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(0.709407,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODg=""", longDesc = """ @@ -1410,17 +1499,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.0182726491184 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 70, + index = 67, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.831919,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.831919,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTA=""", longDesc = """ @@ -1430,17 +1522,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.104949686211 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 71, + index = 68, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.166615,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.166615,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzg=""", longDesc = """ @@ -1450,17 +1543,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.462197484158 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 72, + index = 69, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.957171,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.957171,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDQ=""", longDesc = """ @@ -1470,17 +1566,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.23590161957 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 73, + index = 70, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.385454,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.385454,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTA=""", longDesc = """ @@ -1490,38 +1589,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.957455644646 eV -A factor estimation = kb*298/h/10 s^-1 -""", - metal = "Rh", - facet = "111", -) - -entry( - index = 74, - label = "X + CH3X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTY=""", - longDesc = -""" -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.179012545617 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 75, + index = 71, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488103,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.488103,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjI=""", longDesc = """ @@ -1531,17 +1609,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.155870691146 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 76, + index = 72, label = "X + CHOHX + X <=> HX + OCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.578261,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.578261,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njg=""", longDesc = """ @@ -1551,17 +1632,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.379400858597 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 77, + index = 73, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.06646,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.06646,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODY=""", longDesc = """ @@ -1571,17 +1653,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.565513398789 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 78, + index = 74, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTI=""", longDesc = """ @@ -1591,17 +1674,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.387903736148 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 79, + index = 75, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.223758,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.223758,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTg=""", longDesc = """ @@ -1611,17 +1695,17 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.586442627391 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 80, + index = 76, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54346,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.54346,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDQ=""", longDesc = """ @@ -1631,59 +1715,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.0151746329211 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 81, - label = "X + X + H2O <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTA=""", - longDesc = -""" -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: -0.11905627232 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) -""", - metal = "Rh", - facet = "111", -) - -entry( - index = 82, - label = "X + X + CH4 <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTY=""", - longDesc = -""" -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.303046392452 eV - -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) -""", - metal = "Rh", - facet = "111", -) - -entry( - index = 83, + index = 77, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20669,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.20669,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjI=""", longDesc = """ @@ -1693,17 +1736,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.264534255286 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 84, + index = 78, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.744287,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.744287,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjg=""", longDesc = """ @@ -1713,17 +1759,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.47260447836 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 85, + index = 79, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzQ=""", longDesc = """ @@ -1733,17 +1782,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.223686904996 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 86, + index = 80, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.82826,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.82826,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDA=""", longDesc = """ @@ -1753,17 +1803,18 @@ pubId: SchumannSelectivity2018 reactionEnergy: 0.245331725106 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 87, + index = 81, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.350006,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.350006,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDY=""", longDesc = """ @@ -1773,17 +1824,20 @@ pubId: SchumannSelectivity2018 reactionEnergy: -0.984073141182 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 88, + index = 82, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAy""", longDesc = """ @@ -1793,17 +1847,18 @@ pubId: HansenFirst2018 reactionEnergy: -0.7351978815859184 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 89, + index = 83, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAz""", longDesc = """ @@ -1813,17 +1868,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.5125052125076763 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 90, + index = 84, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA0""", longDesc = """ @@ -1833,17 +1889,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.17133138378267176 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 91, + index = 85, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.53126,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.53126,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA1""", longDesc = """ @@ -1853,17 +1910,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.20608154707588255 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 92, + index = 86, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.54306,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.54306,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA3""", longDesc = """ @@ -1873,17 +1930,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.6322633344680071 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 93, + index = 87, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.738977,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.738977,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA4""", longDesc = """ @@ -1893,17 +1950,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.20771620294544846 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 94, + index = 88, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.0664,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.0664,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEw""", longDesc = """ @@ -1913,17 +1973,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.0399247482419014 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 95, + index = 89, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.663536,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.663536,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEx""", longDesc = """ @@ -1933,17 +1993,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.3282188284501899 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 96, + index = 90, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.18214,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.18214,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEy""", longDesc = """ @@ -1953,17 +2016,17 @@ pubId: HansenFirst2018 reactionEnergy: 0.9910055136424489 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 97, + index = 91, label = "X + CH2CH3X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.744122,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.744122,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE1""", longDesc = """ @@ -1973,17 +2036,18 @@ pubId: HansenFirst2018 reactionEnergy: -0.049086685554357246 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 98, + index = 92, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.629995,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(0.629995,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE2""", longDesc = """ @@ -1993,17 +2057,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.034086953703081235 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 99, + index = 93, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.90247,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.90247,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE3""", longDesc = """ @@ -2013,17 +2080,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.4621752388193272 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 100, + index = 94, label = "CHCH3X + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.05531,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.05531,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE4""", longDesc = """ @@ -2033,17 +2103,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.08317363925743848 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 101, + index = 95, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.731431,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.731431,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE5""", longDesc = """ @@ -2053,17 +2124,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.12454256368800998 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 102, + index = 96, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.373539,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.373539,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIw""", longDesc = """ @@ -2073,17 +2145,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.6520108407130465 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 103, + index = 97, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.37393,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.37393,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIx""", longDesc = """ @@ -2093,17 +2168,20 @@ pubId: HansenFirst2018 reactionEnergy: -0.03638359461911023 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 104, + index = 98, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02792,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02792,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIy""", longDesc = """ @@ -2113,17 +2191,18 @@ pubId: HansenFirst2018 reactionEnergy: 0.29585857308120467 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 105, + index = 99, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60937,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.60937,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIz""", longDesc = """ @@ -2133,17 +2212,20 @@ pubId: HansenFirst2018 reactionEnergy: 1.1658626766584348 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 106, + index = 100, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.30823,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.30823,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODI5""", longDesc = """ @@ -2153,17 +2235,17 @@ pubId: HansenFirst2018 reactionEnergy: -0.1761777995270677 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", ) entry( - index = 107, + index = 101, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.51219,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.51219,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMx""", longDesc = """ @@ -2173,17 +2255,20 @@ pubId: HansenFirst2018 reactionEnergy: 0.6428791760408785 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Rh", facet = "111", ) entry( - index = 108, + index = 102, label = "CCHX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.23943,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.23943,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMy""", longDesc = """ @@ -2193,7 +2278,7 @@ pubId: HansenFirst2018 reactionEnergy: -0.11343780157039873 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Rh", facet = "111", diff --git a/input/kinetics/libraries/Surface/cathub/Ru/reactions.py b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py index 86b18ce393..c04fabf97c 100644 --- a/input/kinetics/libraries/Surface/cathub/Ru/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + CH3CH2CH3X <=> HX + CH3CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.11028,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.11028,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMy""", longDesc = """ @@ -21,7 +21,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.4599756545503624 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -31,7 +34,7 @@ index = 1, label = "X + CH3CH2CH3X <=> HX + CH3CHCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.06968,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.06968,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMz""", longDesc = """ @@ -41,7 +44,10 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.5354069711756893 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -51,7 +57,7 @@ index = 2, label = "X + CH3CH2CH2X <=> HX + CH3CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.361299,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.361299,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY2""", longDesc = """ @@ -61,7 +67,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.58390704516205 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -71,7 +80,7 @@ index = 3, label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.670956,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.670956,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY3""", longDesc = """ @@ -81,7 +90,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.3580729676177725 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -91,7 +101,7 @@ index = 4, label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.730552,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.730552,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY4""", longDesc = """ @@ -101,7 +111,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.4335042842430994 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -111,7 +122,7 @@ index = 5, label = "X + CH3CHCH3X <=> HX + CH3CCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.409265,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.409265,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY5""", longDesc = """ @@ -121,7 +132,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.22707831807201728 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -131,7 +145,7 @@ index = 6, label = "X + CH3CHCH2X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.832106,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.832106,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU4""", longDesc = """ @@ -141,7 +155,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.16400872496888041 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -151,7 +168,7 @@ index = 7, label = "X + CH3CH2CHX <=> HX + CH3CH2CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.301372,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.301372,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU5""", longDesc = """ @@ -161,7 +178,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.78489073459059 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -171,7 +191,7 @@ index = 8, label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.978038,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.978038,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYw""", longDesc = """ @@ -181,7 +201,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.07723842468112707 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -191,7 +212,7 @@ index = 9, label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.604233,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.604233,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYx""", longDesc = """ @@ -201,7 +222,8 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.3704346911399625 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -211,7 +233,7 @@ index = 10, label = "X + CH3CH2CX + X <=> HX + CH3CHCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.786158,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.786158,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYy""", longDesc = """ @@ -221,7 +243,8 @@ pubId: WangTheory-aided2020 reactionEnergy: 0.14182056253775954 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -231,7 +254,7 @@ index = 11, label = "X + CH3CHCHX <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.502499,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.502499,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYz""", longDesc = """ @@ -241,7 +264,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.5163428117230069 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -251,7 +277,7 @@ index = 12, label = "X + CH3CCH2X <=> HX + CH3CCHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.35563,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.35563,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY0""", longDesc = """ @@ -261,7 +287,10 @@ pubId: WangTheory-aided2020 reactionEnergy: -0.6554065889795311 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", @@ -271,7 +300,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA1""", longDesc = """ @@ -281,7 +310,8 @@ pubId: WangAchieving2021 reactionEnergy: -2.2666972180013545 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", @@ -291,7 +321,7 @@ index = 14, label = "HX + NX <=> X + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.63202,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.63202,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA2""", longDesc = """ @@ -301,7 +331,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.2800821603741497 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", @@ -311,7 +344,7 @@ index = 15, label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.55264,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.55264,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA3""", longDesc = """ @@ -321,7 +354,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.09356947685591877 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", @@ -331,7 +367,7 @@ index = 16, label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45343,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.45343,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA4""", longDesc = """ @@ -341,7 +377,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.42841903946828097 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", @@ -351,7 +390,7 @@ index = 17, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ2""", longDesc = """ @@ -361,7 +400,8 @@ pubId: HansenFirst2018 reactionEnergy: -0.7945991106244037 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -371,7 +411,7 @@ index = 18, label = "CCX <=> CX + CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.85683,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.85683,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ5""", longDesc = """ @@ -381,7 +421,7 @@ pubId: HansenFirst2018 reactionEnergy: -0.5588730724994093 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "001", @@ -391,7 +431,7 @@ index = 19, label = "H2 + CH2CH2X <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.31298,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.31298,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUw""", longDesc = """ @@ -401,7 +441,7 @@ pubId: HansenFirst2018 reactionEnergy: -0.6562388776510488 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "001", @@ -411,7 +451,7 @@ index = 20, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.487823,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.487823,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUy""", longDesc = """ @@ -421,7 +461,10 @@ pubId: HansenFirst2018 reactionEnergy: -0.14671644114423543 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -431,7 +474,7 @@ index = 21, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.507428,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.507428,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODU5""", longDesc = """ @@ -441,7 +484,8 @@ pubId: HansenFirst2018 reactionEnergy: -0.22482413685065694 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -451,7 +495,7 @@ index = 22, label = "CH3CHX + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.10553,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.10553,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYy""", longDesc = """ @@ -461,7 +505,8 @@ pubId: HansenFirst2018 reactionEnergy: 0.04212696563627105 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -471,7 +516,7 @@ index = 23, label = "X + CH3CHX + X <=> HX + CH2CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.473332,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.473332,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYz""", longDesc = """ @@ -481,7 +526,8 @@ pubId: HansenFirst2018 reactionEnergy: -0.18884340676595457 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -491,7 +537,7 @@ index = 24, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.245878,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.245878,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODY0""", longDesc = """ @@ -501,7 +547,10 @@ pubId: HansenFirst2018 reactionEnergy: -0.45064788387389854 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -511,7 +560,7 @@ index = 25, label = "X + CHCX <=> HX + CCX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.48519,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.48519,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODc1""", longDesc = """ @@ -521,7 +570,10 @@ pubId: HansenFirst2018 reactionEnergy: 0.5423622925300151 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "001", @@ -531,7 +583,7 @@ index = 26, label = "CH3CH2X + X <=> CH2X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.27,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.27,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTQx""", longDesc = """ @@ -541,7 +593,10 @@ pubId: WangUniversal2011 reactionEnergy: -0.311 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", @@ -551,7 +606,7 @@ index = 27, label = "CHCX <=> CX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODUz""", longDesc = """ @@ -561,37 +616,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.032 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "211", ) -# entry( -# index = 28, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.08,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjIx""", -# longDesc = -# """ -# equation : H** -> ** + H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.94 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ru", -# facet = "1", -# ) - entry( - index = 29, + index = 28, label = "OCHX <=> OX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODQx""", longDesc = """ @@ -601,17 +636,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.878 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "211", ) entry( - index = 30, + index = 29, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2Ng==""", longDesc = """ @@ -621,17 +656,20 @@ pubId: LogadottirAmmonia2003 reactionEnergy: -0.45 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "0001step", ) entry( - index = 31, + index = 30, label = "CHX + X <=> CX + HX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODA5""", longDesc = """ @@ -641,17 +679,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.031 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 32, + index = 31, label = "COX + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMxNA==""", longDesc = """ @@ -661,37 +702,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.19 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) -# entry( -# index = 33, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.97,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk0""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.97 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ru", -# facet = "1", -# ) - entry( - index = 34, + index = 32, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIzMQ==""", longDesc = """ @@ -701,17 +725,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.767 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 35, + index = 33, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.946,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.946,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM5NQ==""", longDesc = """ @@ -721,17 +746,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.043 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", ) entry( - index = 36, + index = 34, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODMz""", longDesc = """ @@ -741,17 +769,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.512 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 37, + index = 35, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.7,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.7,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODcy""", longDesc = """ @@ -761,17 +792,20 @@ pubId: WangUniversal2011 reactionEnergy: 0.001 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", ) entry( - index = 38, + index = 36, label = "CH3CHX + X <=> CHX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.97,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.97,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTMw""", longDesc = """ @@ -781,17 +815,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.816 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 39, + index = 37, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTMy""", longDesc = """ @@ -801,17 +838,18 @@ pubId: WangUniversal2011 reactionEnergy: 0.291 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", ) entry( - index = 40, + index = 38, label = "OHX + X <=> HX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.119,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.119,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAxNA==""", longDesc = """ @@ -821,17 +859,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.698 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", ) entry( - index = 41, + index = 39, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIwMg==""", longDesc = """ @@ -841,17 +882,18 @@ pubId: FalsigOn2014 reactionEnergy: -3.985 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 42, + index = 40, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1OA==""", longDesc = """ @@ -861,17 +903,18 @@ pubId: WangUniversal2011 reactionEnergy: -1.392 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 43, + index = 41, label = "NHX + X <=> HX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTA1OQ==""", longDesc = """ @@ -881,17 +924,20 @@ pubId: LogadottirAmmonia2003 reactionEnergy: 0.0 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "0001step", ) entry( - index = 44, + index = 42, label = "CH3CX + X <=> CX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.12,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM1""", longDesc = """ @@ -901,17 +947,20 @@ pubId: WangUniversal2011 reactionEnergy: -0.308 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 45, + index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4NA==""", longDesc = """ @@ -921,17 +970,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.25 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "111", ) entry( - index = 46, + index = 44, label = "CH2CX <=> CX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.36,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.36,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODgz""", longDesc = """ @@ -941,17 +991,17 @@ pubId: WangUniversal2011 reactionEnergy: 0.047 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "211", ) entry( - index = 47, + index = 45, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODg0""", longDesc = """ @@ -961,17 +1011,17 @@ pubId: WangUniversal2011 reactionEnergy: -0.411 eV -A factor estimation = kb*298/h/10 s^-1 +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "211", ) entry( - index = 48, + index = 46, label = "CH3CH2CH3 + X + X <=> CH3X + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE1""", longDesc = """ @@ -981,17 +1031,18 @@ pubId: WangUniversal2011 reactionEnergy: -0.439 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 49, + index = 47, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.43,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(0.43,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTEyMw==""", longDesc = """ @@ -1001,17 +1052,20 @@ pubId: LogadottirAmmonia2003 reactionEnergy: -0.87 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "1", ) entry( - index = 50, + index = 48, label = "NOX + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.61,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.61,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI2NQ==""", longDesc = """ @@ -1021,17 +1075,20 @@ pubId: FalsigOn2014 reactionEnergy: -1.02 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "110", ) entry( - index = 51, + index = 49, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTcy""", longDesc = """ @@ -1041,17 +1098,18 @@ pubId: JiangTrends2009 reactionEnergy: -1.477 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "Ru", facet = "211", ) entry( - index = 52, + index = 50, label = "X + NH3 <=> NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODA1""", longDesc = """ @@ -1061,7 +1119,7 @@ pubId: LogadottirAmmonia2003 reactionEnergy: -0.42 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 """, metal = "Ru", facet = "1", diff --git a/input/kinetics/libraries/Surface/cathub/W/reactions.py b/input/kinetics/libraries/Surface/cathub/W/reactions.py index e004113a02..fd1d8bf874 100644 --- a/input/kinetics/libraries/Surface/cathub/W/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/W/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.824935,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.824935,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDUz""", longDesc = """ @@ -21,7 +21,8 @@ pubId: WangAchieving2021 reactionEnergy: -4.322079935518559 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "W", facet = "211", @@ -31,7 +32,7 @@ index = 1, label = "HX + NX <=> X + NHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.26905,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(2.26905,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU0""", longDesc = """ @@ -41,7 +42,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.42867394210770726 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "W", facet = "211", @@ -51,7 +55,7 @@ index = 2, label = "HX + NHX <=> X + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.74919,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.74919,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU1""", longDesc = """ @@ -61,7 +65,10 @@ pubId: WangAchieving2021 reactionEnergy: 0.6058041401265655 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "W", facet = "211", @@ -71,7 +78,7 @@ index = 3, label = "HX + NH2X <=> X + NH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1428,'eV/molecule'), T0=(1,'K')), + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(2.1428,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDU2""", longDesc = """ @@ -81,49 +88,12 @@ pubId: WangAchieving2021 reactionEnergy: 1.0558742582506966 eV -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) """, metal = "W", facet = "211", ) -# entry( -# index = 4, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.05,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjE3""", -# longDesc = -# """ -# equation : H** -> ** + H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -1.81 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "W", -# facet = "110", -# ) - -# entry( -# index = 5, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.58,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjA0""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -3.58 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "W", -# facet = "100", -# ) - From f1249cbc2198bc55fe36e0a07ee5c59f3a9dae46 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 20 Jul 2021 12:01:51 -0400 Subject: [PATCH 05/11] added cathub training reactions --- .../training/dictionary.txt | 24 + .../training/reactions.py | 72 + .../training/dictionary.txt | 149 +- .../training/reactions.py | 1668 ++++ .../training/dictionary.txt | 32 + .../training/reactions.py | 336 +- .../training/dictionary.txt | 26 +- .../training/reactions.py | 24 + .../training/dictionary.txt | 170 + .../training/reactions.py | 1898 +++++ .../training/dictionary.txt | 544 +- .../training/reactions.py | 6694 +++++++++++++++++ .../training/dictionary.txt | 13 +- .../training/reactions.py | 78 + .../training/dictionary.txt | 91 +- .../training/reactions.py | 1177 +++ .../training/dictionary.txt | 321 +- .../training/reactions.py | 229 + 18 files changed, 13325 insertions(+), 221 deletions(-) diff --git a/input/kinetics/families/Surface_Adsorption_Bidentate/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Bidentate/training/dictionary.txt index e69de29bb2..cac260ad1e 100644 --- a/input/kinetics/families/Surface_Adsorption_Bidentate/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Bidentate/training/dictionary.txt @@ -0,0 +1,24 @@ +X +1 *3 X u0 p0 c0 + +X-2 +1 *4 X u0 p0 c0 + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H4X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *4 X u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Surface_Adsorption_Bidentate/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Bidentate/training/reactions.py index 566c66deca..e768fc0369 100644 --- a/input/kinetics/families/Surface_Adsorption_Bidentate/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Bidentate/training/reactions.py @@ -7,3 +7,75 @@ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ +# entry( +# index = 1, +# label = "X + X-2 + C2H4 <=> C2H4X2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: X + C2H4 + X <=> CH2CH2X +# equation : C2H4(g) + * -> CH2CH2*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: HansenFirst2018, +# reactionEnergy: -0.5288464656041469 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "111", +# ) + +# entry( +# index = 2, +# label = "X + X-2 + C2H4 <=> C2H4X2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ2""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: X + C2H4 + X <=> CH2CH2X +# equation : C2H4(g) + * -> CH2CH2* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: -0.7945991106244037 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "001", +# ) + +# entry( +# index = 3, +# label = "X + X-2 + C2H4 <=> C2H4X2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: X + C2H4 + X <=> CH2CH2X +# equation : C2H4(g) + * -> CH2CH2* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: -0.7351978815859184 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt index 2f4945a83c..f2aca73f9d 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/dictionary.txt @@ -9,19 +9,156 @@ H2 2 *2 H u0 p0 c0 {1,S} HX_3 -1 *1 H u0 p0 {2,S} -2 *3 X u0 p0 {1,S} +1 *1 H u0 p0 c0 {2,S} +2 *3 X u0 p0 c0 {1,S} HX_4 -1 *2 H u0 p0 {2,S} -2 *4 X u0 p0 {1,S} +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} HOX_1 1 *1 O u0 p2 c0 {2,S} {3,S} -2 *3 X u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} H2O 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} + +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3OX +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,S} + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H2NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} + +CH2O2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +CHO2X +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} + +CH2O2-2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHO2X-2 +1 *1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *3 X u0 p0 c0 {1,S} + +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} + +CH3OX-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} + +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} + +CH3X-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {1,S} + +C2H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py index 9f5dcf2a6f..b7945197ae 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative/training/reactions.py @@ -74,3 +74,1671 @@ # """, # metal = "Pt" # ) +# entry( +# index = 3, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTAzNg==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: CH3OH + X + X <=> HX + H3COX +# equation : CH3OH(g) -> H3CO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: Studt et al submitted +# reactionEnergy: 0.12029 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 4, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE3Nw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.47 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 5, +# label = "Ni_3 + Ni_4 + CH2O2 <=> CHO2X + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4MA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: HCOOH + X + X <=> HX + COOHX +# equation : HCOOH(g) -> COOH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.71 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 6, +# label = "Ni_3 + Ni_4 + CH2O2-2 <=> CHO2X-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4OQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: HCOOH + X + X <=> HX + HCOOX +# equation : HCOOH(g) -> HCOO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.58 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 7, +# label = "Ni_3 + Ni_4 + CH4O-2 <=> CH3OX-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODk=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: X + X + CH3OH <=> HX + OCH3X +# equation : CH3OH(g) + 2.0* -> CH3O* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: -0.0270354634558 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 8, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzE=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: X + X + CH3OH <=> HX + H3COX +# equation : CH3OH(g) + 2.0* -> CH2OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: -0.239356853213 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 9, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: X + X + C2H6 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.6041198234306648 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 10, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: X + X + C2H6 <=> HX + CH3CH2X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.17933295961120166 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 11, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: X + X + C2H6 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: HansenFirst2018, +# reactionEnergy: 0.7371855372330174 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "111", +# ) + +# entry( +# index = 12, +# label = "Ni_3 + Ni_4 + H2O <=> HOX_1 + HX_4", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTM3MQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: H2O + X + X <=> HX + OHX +# equation : H2O(g) -> OH* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -0.921 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "211", +# ) + +# entry( +# index = 13, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE2NQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -1.065 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "211", +# ) + +# entry( +# index = 14, +# label = "Ni_3 + Ni_4 + CH4 <=> CH3X + HX_4", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTM2""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: CH4 + X + X <=> HX + CH3X +# equation : CH4(g) -> CH3* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -0.035 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "211", +# ) + +# entry( +# index = 15, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE2MA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ir +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.133 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ir", +# facet = "111", +# ) + +# entry( +# index = 16, +# label = "Ni_3 + Ni_4 + CH4 <=> CH3X + HX_4", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTQ=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ir +# Original entry: X + X + CH4 <=> HX + CH3X +# equation : CH4(g) + 2.0* -> CH3* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.341271177429 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ir", +# facet = "111", +# ) + +# entry( +# index = 17, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ir +# Original entry: X + X + C2H6 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.19178910719347186 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ir", +# facet = "111", +# ) + +# entry( +# index = 18, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ir +# Original entry: X + X + C2H6 <=> HX + CH3CH2X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.05811311010620557 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ir", +# facet = "111", +# ) + +# entry( +# index = 19, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE2""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: CH3CH3 + X + X <=> HX + CH2CH3X +# equation : CH3CH3(g) -> CH2CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.05277 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 20, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTIx""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH2CH3X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.31775 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 21, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTAzNw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: CH3OH + X + X <=> HX + H3COX +# equation : CH3OH(g) -> H3CO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: BehrensThe2012 +# reactionEnergy: -0.03297 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 22, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE3Ng==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.149 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 23, +# label = "Ni_3 + Ni_4 + CH2O2 <=> CHO2X + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4Mw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: HCOOH + X + X <=> HX + COOHX +# equation : HCOOH(g) -> COOH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.37 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 24, +# label = "Ni_3 + Ni_4 + CH2O2-2 <=> CHO2X-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM5Mg==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: HCOOH + X + X <=> HX + HCOOX +# equation : HCOOH(g) -> HCOO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.49 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 25, +# label = "Ni_3 + Ni_4 + CH4O-2 <=> CH3OX-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.14986,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTQ=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: X + X + CH3OH <=> HX + OCH3X +# equation : CH3OH(g) + 2.0* -> CH3O* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.111993965489 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 26, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzY=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: X + X + CH3OH <=> HX + H3COX +# equation : CH3OH(g) + 2.0* -> CH2OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.11924855364 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 27, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjkz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: X + X + CH3CH3 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 1.4629379389225505 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 28, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: X + X + CH3CH3 <=> HX + CH2CH3X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 1.0548785937717184 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 29, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQw""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Co +# Original entry: X + X + C2H6 <=> HX + CH3CH2X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.460976713366108 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Co", +# facet = "111", +# ) + +# entry( +# index = 30, +# label = "Ni_3 + Ni_4 + CH4 <=> CH3X + HX_4", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTMy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: CH4 + X + X <=> HX + CH3X +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.291 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "111", +# ) + +# entry( +# index = 31, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE1OA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -1.392 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "211", +# ) + +# entry( +# index = 32, +# label = "Ni_3 + Ni_4 + H2O <=> HOX_1 + HX_4", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTM4NA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: H2O + X + X <=> HX + OHX +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.25 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "111", +# ) + +# entry( +# index = 33, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH3CH2X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.439 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "211", +# ) + +# entry( +# index = 34, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTEz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: CH3CH3 + X + X <=> HX + CH2CH3X +# equation : CH3CH3(g) -> CH2CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.03023 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 35, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE4""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH2CH3X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.05775 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 36, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTAzNA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: CH3OH + X + X <=> HX + H3COX +# equation : CH3OH(g) -> H3CO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: Studt et al submitted +# reactionEnergy: -0.64978 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 37, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE2Nw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -0.2 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 38, +# label = "Ni_3 + Ni_4 + CH2O2 <=> CHO2X + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3Nw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: HCOOH + X + X <=> HX + COOHX +# equation : HCOOH(g) -> COOH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -1.45 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 39, +# label = "Ni_3 + Ni_4 + CH2O2-2 <=> CHO2X-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4NQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: HCOOH + X + X <=> HX + HCOOX +# equation : HCOOH(g) -> HCOO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -1.86 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 40, +# label = "Ni_3 + Ni_4 + CH4O-2 <=> CH3OX-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTI=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: X + X + CH3OH <=> HX + OCH3X +# equation : CH3OH(g) + 2.0* -> CH3O* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: -0.387903736148 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 41, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzQ=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: X + X + CH3OH <=> HX + H3COX +# equation : CH3OH(g) + 2.0* -> CH2OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: -0.223686904996 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 42, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: X + X + CH3CH3 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.5125052125076763 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 43, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: X + X + CH3CH3 <=> HX + CH2CH3X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 0.17133138378267176 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 44, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: CH3CH3 + X + X <=> HX + CH2CH3X +# equation : CH3CH3(g) -> CH2CH3* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -0.07823 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 45, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTIw""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH2CH3X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: 0.11775 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 46, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTAzNQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: CH3OH + X + X <=> HX + H3COX +# equation : CH3OH(g) -> H3CO* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: Studt et al submitted, +# reactionEnergy: -0.25706 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 47, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE2NA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -0.96 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 48, +# label = "Ni_3 + Ni_4 + CH2O2 <=> CHO2X + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4MQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: HCOOH + X + X <=> HX + COOHX +# equation : HCOOH(g) -> COOH* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: YooTheoretical2014, +# reactionEnergy: -0.84 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 49, +# label = "Ni_3 + Ni_4 + CH2O2-2 <=> CHO2X-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM5MQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: HCOOH + X + X <=> HX + HCOOX +# equation : HCOOH(g) -> HCOO* + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: YooTheoretical2014, +# reactionEnergy: -0.4 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 50, +# label = "Ni_3 + Ni_4 + CH4O-2 <=> CH3OX-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTE=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + CH3OH <=> HX + OCH3X +# equation : CH3OH(g) + 2.0* -> CH3O* + H*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: SchumannSelectivity2018, +# reactionEnergy: 0.412708138145 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 51, +# label = "Ni_3 + Ni_4 + H2O <=> HOX_1 + HX_4", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDk=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + H2O <=> HX + OHX +# equation : H2O(g) + 2.0* -> OH* + H*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: SchumannSelectivity2018, +# reactionEnergy: 0.687325776191 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 52, +# label = "Ni_3 + Ni_4 + CH4 <=> CH3X + HX_4", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTU=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + CH4 <=> HX + CH3X +# equation : CH4(g) + 2.0* -> CH3* + H*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: SchumannSelectivity2018, +# reactionEnergy: 0.162446322385 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 53, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzM=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + CH3OH <=> HX + H3COX +# equation : CH3OH(g) + 2.0* -> CH2OH* + H*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: SchumannSelectivity2018, +# reactionEnergy: -0.339846049188 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 54, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + CH3CH3 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: HansenFirst2018, +# reactionEnergy: -0.039370928512653336 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 55, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: X + X + CH3CH3 <=> HX + CH2CH3X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H*, +# dft_code : Quantum ESPRESSO 5.1, +# dftFunctional : BEEF-vdW, +# pubId: HansenFirst2018, +# reactionEnergy: -0.10822661724523641 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 56, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE5""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: CH3CH3 + X + X <=> HX + CH2CH3X +# equation : CH3CH3(g) -> CH2CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.77877 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 57, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTIy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH2CH3X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 2.12775 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 58, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTAzOA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: CH3OH + X + X <=> HX + H3COX +# equation : CH3OH(g) -> H3CO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: Studt et al submitted +# reactionEnergy: 0.95285 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 59, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE5Ng==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.857 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 60, +# label = "Ni_3 + Ni_4 + CH2O2 <=> CHO2X + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM4NA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: HCOOH + X + X <=> HX + COOHX +# equation : HCOOH(g) -> COOH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.76 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 61, +# label = "Ni_3 + Ni_4 + CH2O2-2 <=> CHO2X-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM5MA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: HCOOH + X + X <=> HX + HCOOX +# equation : HCOOH(g) -> HCOO* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.27 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 62, +# label = "Ni_3 + Ni_4 + CH4O-2 <=> CH3OX-2 + HX_4", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.56421,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTM=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: X + X + CH3OH <=> HX + OCH3X +# equation : CH3OH(g) + 2.0* -> CH3O* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.910756077865 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) + +# entry( +# index = 63, +# label = "Ni_3 + Ni_4 + CH4O <=> CH3OX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzU=""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: X + X + CH3OH <=> HX + H3COX +# equation : CH3OH(g) + 2.0* -> CH2OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.75125419629 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) + +# entry( +# index = 64, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM4""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: X + X + CH3CH3 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 2.1257553049072158 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) + +# entry( +# index = 65, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM5""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: X + X + CH3CH3 <=> HX + CH2CH3X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 1.742219948413549 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) + +# entry( +# index = 66, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTE3""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: CH3CH3 + X + X <=> HX + CH2CH3X +# equation : CH3CH3(g) -> CH2CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.24177 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "211", +# ) + +# entry( +# index = 67, +# label = "Ni_3 + Ni_4 + C3H8 <=> C2H5X + CH3X-2", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTIz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: CH3CH2CH3 + X + X <=> CH3X + CH2CH3X +# equation : CH3CH2CH3(g) -> CH2CH3* + CH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.47775 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "211", +# ) + +# entry( +# index = 68, +# label = "Ni_3 + Ni_4 + CH4 <=> CH3X + HX_4", +# degeneracy = 2.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTYw""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: CH4 + X + X <=> HX + CH3X +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.52 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "111", +# ) + +# entry( +# index = 69, +# label = "Ni_3 + Ni_4 + H3N <=> H2NX + HX_4", +# degeneracy = 1.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTE5MQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: NH3 + X + X <=> HX + NH2X +# equation : NH3(g) -> NH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.73 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "211", +# ) + +# entry( +# index = 70, +# label = "Ni_3 + Ni_4 + H2O <=> HOX_1 + HX_4", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTQxMA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: H2O + X + X <=> HX + OHX +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.558 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "111", +# ) + +# entry( +# index = 71, +# label = "Ni_3 + Ni_4 + C2H6 <=> CH3X + CH3X-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: X + X + CH3CH3 <=> CH3X + CH3X +# equation : C2H6(g) + 2.0* -> 2.0CH3* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 1.551312217998202 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "111", +# ) + +# entry( +# index = 72, +# label = "Ni_3 + Ni_4 + C2H6-2 <=> C2H5X + HX_4", +# degeneracy = 3.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: X + X + CH3CH3 <=> HX + CH2CH3X +# equation : C2H6(g) + 2.0* -> CH3CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: HansenFirst2018 +# reactionEnergy: 1.4054432074481156 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "111", +# ) + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/dictionary.txt index e69de29bb2..de94b3c1d1 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/dictionary.txt @@ -0,0 +1,32 @@ +X +1 *1 X u0 p0 c0 + +X-2 +1 *4 X u0 p0 c0 + +CO2 +1 *2 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} + +OX +1 *2 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} + +COX +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,D} +3 *4 X u0 p0 c0 {2,D} + +CH2O +1 *2 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH2X +1 *3 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 X u0 p0 c0 {1,D} + diff --git a/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/reactions.py b/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/reactions.py index 46b3c93ec4..69ae52db91 100644 --- a/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_Dissociative_Double/training/reactions.py @@ -6,4 +6,338 @@ longDesc = u""" Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. -""" \ No newline at end of file +""" +# entry( +# index = 1, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.84,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTkx""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: CatappTrends2008 +# reactionEnergy: 0.74 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 2, +# label = "X + X-2 + CH2O <=> OX + CH2X", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTMyNw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: CH2O + X + X <=> OX + CH2X +# equation : CH2O(g) -> CH2* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.48 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 3, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTg1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ni +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: CatappTrends2008, +# reactionEnergy: -0.38 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ni", +# facet = "111", +# ) + +# entry( +# index = 4, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTkw""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: CatappTrends2008 +# reactionEnergy: 1.29 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 5, +# label = "X + X-2 + CH2O <=> OX + CH2X", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTMyOA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: CH2O + X + X <=> OX + CH2X +# equation : CH2O(g) -> CH2* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.77 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 6, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTc5""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Co +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: JiangTrends2009 +# reactionEnergy: -1.107 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Co", +# facet = "211", +# ) + +# entry( +# index = 7, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTcy""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: JiangTrends2009 +# reactionEnergy: -1.477 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ru", +# facet = "211", +# ) + +# entry( +# index = 8, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTg0""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: CatappTrends2008 +# reactionEnergy: -0.47 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) + +# entry( +# index = 9, +# label = "X + X-2 + CH2O <=> OX + CH2X", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTI3NA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: CH2O + X + X <=> OX + CH2X +# equation : CH2O(g) -> CH2* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: -1.34 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 10, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTg5""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: CatappTrends2008, +# reactionEnergy: 0.96 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 11, +# label = "X + X-2 + CH2O <=> OX + CH2X", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mg==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: CH2O + X + X <=> OX + CH2X +# equation : CH2O(g) -> CH2* + O*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: WangUniversal2011, +# reactionEnergy: -0.3 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 12, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTkz""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: JiangTrends2009 +# reactionEnergy: 2.623 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 13, +# label = "X + X-2 + CH2O <=> OX + CH2X", +# degeneracy = 0.5, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MTM1OA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: CH2O + X + X <=> OX + CH2X +# equation : CH2O(g) -> CH2* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 2.6 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 14, +# label = "X + X-2 + CO2 <=> OX + COX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246OTk1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Au +# Original entry: CO2 + X + X <=> OX + COX +# equation : CO2(g) -> CO* + O* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: CatappTrends2008 +# reactionEnergy: 3.29 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Au", +# facet = "111", +# ) + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt index 3d5c247450..1b9dd7952c 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/dictionary.txt @@ -13,14 +13,14 @@ H2OX 4 *2 X u0 p0 c0 CO2 -1 *1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} CO2X -1 *1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,D} {2,D} 4 *2 X u0 p0 c0 CH4 @@ -37,3 +37,17 @@ CH4X 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 *2 X u0 p0 c0 + +H3N +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +H3NX +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 X u0 p0 c0 + diff --git a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py index b505bf30e9..28b670d5f2 100644 --- a/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Adsorption_vdW/training/reactions.py @@ -67,3 +67,27 @@ Catalysts, 2015, 5, 871-904""", metal = "Ni", ) + +# entry( +# index = 12, +# label = "X + H3N <=> H3NX", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246ODA1""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ru +# Original entry: X + NH3 <=> NH3X +# equation : NH3(g) + * -> NH3* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: LogadottirAmmonia2003 +# reactionEnergy: -0.42 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Ru", +# facet = "1", +# ) + diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Bidentate_Dissociation/training/dictionary.txt index e69de29bb2..ebe954ffb1 100644 --- a/input/kinetics/families/Surface_Bidentate_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Bidentate_Dissociation/training/dictionary.txt @@ -0,0 +1,170 @@ +CH2OX2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} + +CH2X +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 X u0 p0 c0 {1,D} + +C2HOX2 +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,D} +3 *2 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,D} +6 *4 X u0 p0 c0 {3,S} + +CHX +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} + +COX +1 O u0 p2 c0 {2,D} +2 *2 C u0 p0 c0 {1,D} {3,D} +3 *4 X u0 p0 c0 {2,D} + +C2X2 +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 *3 X u0 p0 c0 {1,T} +4 *4 X u0 p0 c0 {2,T} + +CX +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} + +CX-2 +1 *2 C u0 p0 c0 {2,Q} +2 *4 X u0 p0 c0 {1,Q} + +C2H4X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 *4 X u0 p0 c0 {2,S} + +CH2X-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} + +C2H3X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 *4 X u0 p0 c0 {2,D} + +CHX-2 +1 *2 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,T} + +C2H2X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,D} +6 *4 X u0 p0 c0 {2,D} + +C2HX2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 *4 X u0 p0 c0 {2,T} + +C2H2X2-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 *4 X u0 p0 c0 {2,T} + +CH2NX2 +1 *1 N u0 p1 c0 {2,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,D} + +NX +1 *1 N u0 p1 c0 {2,T} +2 *3 X u0 p0 c0 {1,T} + +CNX2 +1 *1 N u0 p1 c0 {2,S} {4,D} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *4 X u0 p0 c0 {2,T} +4 *3 X u0 p0 c0 {1,D} + +CH3NX2 +1 *1 N u0 p1 c0 {2,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 *4 X u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} + +HNX +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} + +CH2NX2-2 +1 *1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {2,D} +6 *3 X u0 p0 c0 {1,S} + +CHNX2 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {2,T} + +CHOX2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 *4 X u0 p0 c0 {2,D} +5 *3 X u0 p0 c0 {1,S} + +COX-2 +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} + +C2O2X2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {6,S} +5 *3 X u0 p0 c0 {3,S} +6 *4 X u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py index 858ae6b15f..b7e6cf167a 100644 --- a/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Bidentate_Dissociation/training/reactions.py @@ -7,3 +7,1901 @@ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ +entry( + index = 1, + label = "CH2OX2 <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.827,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM0NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: OCH2X <=> OX + CH2X +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.967 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 2, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.587563,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDc=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.971622912111 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 3, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.44606,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6488743204099592 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 4, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.16968,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.1759970808634534 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 5, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.5494,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CH2CHX <=> CHX + CH2X +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.34357292045024224 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 6, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.71709,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.03997719814651646 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 7, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.70036,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CHCX <=> CX + CHX +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.1582061083172448 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 8, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.74953,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.6147098822402768 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 9, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.36642,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8267307222122326 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 10, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.55749,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTE0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CHCX <=> CX + CHX +equation : CHC* + * -> CH* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.6411460828967392 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 11, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.596339,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDg=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.13389202037 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 12, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.1588,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.8858352111710701 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 13, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.68979,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4839631227077916 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 14, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.33021,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CH2CX <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8390631260117516 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 15, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.33398,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3669100165425334 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 16, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.47737,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: CHCX <=> CX + CHX +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.5147843020968139 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 17, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.8,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODU4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CCHX <=> CX + CHX +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.892 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 18, + label = "CH2NX2 <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.1,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEwMw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CH2NX <=> NX + CH2X +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.122 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 19, + label = "CNX2 <=> NX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.04,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEwNw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CNX <=> CX + NX +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.735 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 20, + label = "CH3NX2 <=> HNX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.12,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CH2NHX <=> NHX + CH2X +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.327 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 21, + label = "CH2NX2-2 <=> HNX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.63,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHNHX <=> CHX + NHX +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.832 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 22, + label = "CHNX2 <=> HNX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1MQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CNHX <=> CX + NHX +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.41 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 23, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.302,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.852 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 24, + label = "CH2OX2 <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.437,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMyOQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: OCH2X <=> OX + CH2X +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.827 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +# entry( +# index = 25, +# label = "COX-2 + COX <=> C2O2X2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.546,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2MA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: COX + COX <=> OCCOX +# equation : 2CO* -> OCCO* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: MontoyaInsights2013 +# reactionEnergy: 1.164 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "211", +# ) +# poor thermo estimate (4.3 eV) + +entry( + index = 26, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.7766,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTI=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.39871369587 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 27, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.24624,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.1042981073842384 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 28, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.02293,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHCH2X <=> CHX + CH2X +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7036713479319587 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 29, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.93855,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzAy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CCH2X <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.4225787257310003 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 30, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.22937,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzE5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8374706126051024 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 31, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.96231,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.7223596861877013 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 32, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.39843,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3649094003485516 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 33, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91497,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: CH2CX <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3397184606874362 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Co", + facet = "111", +) + +entry( + index = 34, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.6,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODQ3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: CHCX <=> CX + CHX +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.148 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Co", + facet = "211", +) + +entry( + index = 35, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.85683,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.5588730724994093 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 36, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODUz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CHCX <=> CX + CHX +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.032 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 37, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODQx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.878 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 38, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.36,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODgz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH2CX <=> CX + CH2X +equation : CCH2* -> CH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.047 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 39, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODg0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH2CHX <=> CHX + CH2X +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.411 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 40, + label = "CNX2 <=> NX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.88,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA4MQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CNX <=> CX + NX +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.115 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 41, + label = "CH2NX2 <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA4Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2NX <=> NX + CH2X +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.178 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 42, + label = "CHNX2 <=> HNX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEzMg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CNHX <=> CX + NHX +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.16 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 43, + label = "CH2NX2-2 <=> HNX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEzMw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHNHX <=> CHX + NHX +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.658 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 44, + label = "CH3NX2 <=> HNX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2NHX <=> NHX + CH2X +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.017 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 45, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.532,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.458 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 46, + label = "CH2OX2 <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.737,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMwOA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: OCH2X <=> OX + CH2X +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.373 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 47, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.385454,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTA=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.957455644646 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 48, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.53126,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.20608154707588255 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 49, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.54306,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6322633344680071 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 50, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.0664,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHCH2X <=> CHX + CH2X +equation : CH2CH* + * -> CH2* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.0399247482419014 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 51, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.18214,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CCH2X <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9910055136424489 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 52, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.30823,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODI5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.1761777995270677 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 53, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.23943,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CCHX <=> CX + CHX +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.11343780157039873 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 54, + label = "CH2NX2 <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA5Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2NX <=> NX + CH2X +equation : CH2N* -> CH2* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.632 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 55, + label = "CNX2 <=> NX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.89,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA5Nw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CNX <=> CX + NX +equation : CN* -> C* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 1.025 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 56, + label = "CH3NX2 <=> HNX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2NHX <=> NHX + CH2X +equation : CH2NH* -> CH2* + NH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.307 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 57, + label = "CH2NX2-2 <=> HNX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.74,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHNHX <=> CHX + NHX +equation : CHNH* -> CH* + NH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.062 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 58, + label = "CHNX2 <=> HNX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CNHX <=> CX + NHX +equation : CNH* -> NH* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 1.16 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 59, + label = "CH2OX2 <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.937,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMxOA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: OCH2X <=> OX + CH2X +equation : OCH2* -> CH2* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.337 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 60, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.112,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.862 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 61, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.924194,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.702005298022 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 62, + label = "C2H4X2 <=> CH2X-2 + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.29865,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2CH2X <=> CH2X + CH2X +equation : CH2CH2* + * -> 2.0CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.7757300559314899 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 63, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.6561,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2CHX <=> CHX + CH2X +equation : CH2CH* + * -> CH2* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.045708800229476765 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 64, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.51988,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CCH2X <=> CX + CH2X +equation : CH2C* + * -> CH2* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8273730469809379 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 65, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.61237,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.46949537354521453 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 66, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.37959,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CCHX <=> CX + CHX +equation : CHC* + * -> CH* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6997383855632506 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 67, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.16,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODY0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CCHX <=> CX + CHX +equation : CCH* -> CH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.412 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 68, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.98,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTA3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHCH2X <=> CHX + CH2X +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.329 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 69, + label = "CH2NX2 <=> NX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.34,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTExMQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CH2NX <=> NX + CH2X +equation : CH2N* -> CH2* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.582 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 70, + label = "CNX2 <=> NX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(6.3,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTExNA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CNX <=> CX + NX +equation : CN* -> C* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 5.335 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 71, + label = "CH3NX2 <=> HNX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.48,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1NA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CH2NHX <=> NHX + CH2X +equation : CH2NH* -> CH2* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.877 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 72, + label = "CH2NX2-2 <=> HNX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.81,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHNHX <=> CHX + NHX +equation : CHNH* -> CH* + NH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.742 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 73, + label = "CHNX2 <=> HNX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.85,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CNHX <=> CX + NHX +equation : CNH* -> NH* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.64 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 74, + label = "CH2OX2 <=> OX + CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.727,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM1OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: OCH2X <=> OX + CH2X +equation : OCH2* -> CH2* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.607 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 75, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.882,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM2MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.952 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 76, + label = "C2HOX2 <=> CHX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.84156,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTE=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHCOX <=> CHX + COX +equation : CHCO* + * -> CH* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.66161965474 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 77, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.16572,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CCH2X <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 3.7010112287825905 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 78, + label = "C2H3X2 <=> CH2X-2 + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.61,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTA1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CHCH2X <=> CHX + CH2X +equation : CHCH2* -> CH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.379 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 79, + label = "CHOX2 <=> OX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(4.622,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM2MQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: OCHX <=> OX + CHX +equation : OCH* -> CH* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 3.382 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 80, + label = "C2X2 <=> CX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.98702,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CCX <=> CX + CX +equation : CC* + * -> 2.0C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 3.026444802977494 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 81, + label = "C2H2X2-2 <=> CH2X-2 + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.68195,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CCH2X <=> CX + CH2X +equation : CH2C* + * -> CH2* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.9649712228710996 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 82, + label = "C2H2X2 <=> CHX + CHX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.90466,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CHCHX <=> CHX + CHX +equation : CHCH* + * -> 2.0CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.211042316397652 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 83, + label = "C2HX2 <=> CHX + CX-2", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(3.69633,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjEx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CCHX <=> CX + CHX +equation : CHC* + * -> CH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.85651099588722 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt index bcff6e36ae..61e969a19d 100644 --- a/input/kinetics/families/Surface_Dissociation/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation/training/dictionary.txt @@ -1,74 +1,74 @@ CH2X_3 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *3 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} Ni_4 1 *4 X u0 p0 c0 CH3X_1 -1 *1 C u0 p0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 H u0 p0 {1,S} -5 *3 X u0 p0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} HX_5 -1 *2 H u0 p0 {2,S} -2 *4 X u0 p0 {1,S} +1 *2 H u0 p0 c0 {2,S} +2 *4 X u0 p0 c0 {1,S} CHX_3 -1 *1 C u0 p0 {2,S} {3,T} -2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} CH2X_1 -1 *1 C u0 p0 {2,S} {3,S} {4,D} -2 *2 H u0 p0 {1,S} -3 H u0 p0 {1,S} -4 *3 X u0 p0 {1,D} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} HOX_1 -1 *1 O u0 p2 {2,S} {3,S} -2 *2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,S} OX_3 -1 *1 X u0 p0 c0 {2,D} -2 *3 O u0 p2 c0 {1,D} +1 *3 O u0 p2 c0 {2,D} +2 *1 X u0 p0 c0 {1,D} HOCXO_1 -1 *1 C u0 p0 {2,D} {3,S} {5,S} -2 O u0 p2 {1,D} -3 *2 O u0 p2 {1,S} {4,S} -4 H u0 p0 {3,S} -5 *3 X u0 p0 {1,S} +1 *2 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {3,S} OCX_3 -1 *1 C u0 p0 {2,D} {3,D} -2 O u0 p2 {1,D} -3 *3 X u0 p0 {1,D} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 *3 X u0 p0 c0 {2,D} HOX_5 -1 *2 O u0 p2 {2,S} {3,S} -2 H u0 p0 {1,S} -3 *4 X u0 p0 {1,S} +1 *2 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 *4 X u0 p0 c0 {1,S} CXHO_1 -1 *1 C u0 p0 {2,D} {3,S} {4,S} -2 O u0 p2 {1,D} -3 *2 H u0 p0 {1,S} -4 *3 X u0 p0 {1,S} +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,S} CHX_1 -1 *1 C u0 p0 {2,S} {3,T} -2 *2 H u0 p0 {1,S} -3 *3 X u0 p0 {1,T} +1 *1 C u0 p0 c0 {2,S} {3,T} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,T} CX_3 -1 *1 C u0 p0 {2,Q} -2 *3 X u0 p0 {1,Q} +1 *1 C u0 p0 c0 {2,Q} +2 *3 X u0 p0 c0 {1,Q} HCO* 1 O u0 p2 c0 {2,D} @@ -122,15 +122,461 @@ NH2_X 4 *3 X u0 p0 c0 {1,S} NHX_1 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *3 X u0 p0 c0 {1,D} -3 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} NHX_2 -1 *1 N u0 p1 c0 {2,D} {3,S} -2 *3 X u0 p0 c0 {1,D} -3 *2 H u0 p0 c0 {1,S} +1 *1 N u0 p1 c0 {2,S} {3,D} +2 *2 H u0 p0 c0 {1,S} +3 *3 X u0 p0 c0 {1,D} NX 1 *1 N u0 p1 c0 {2,T} 2 *3 X u0 p0 c0 {1,T} + +C3H7X +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} + +C3H6X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *3 X u0 p0 c0 {3,D} + +C3H7X-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} + +C3H6X-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} + +C3H6X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +C3H5X2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 {3,D} + +C3H6X-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 *3 X u0 p0 c0 {3,D} + +C3H5X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {3,T} + +C3H5X2-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 *3 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +C3H4X2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 *3 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} + +C3H5X2-3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *3 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +C3H4X2-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 *1 C u0 p0 c0 {2,S} {7,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 *3 X u0 p0 c0 {3,D} + +OX +1 *1 O u0 p2 c0 {2,D} +2 *3 X u0 p0 c0 {1,D} + +CH2OX2 +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +CHOX2 +1 O u0 p2 c0 {2,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 *3 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +CH3OX +1 *1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} + +CH3X +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *4 X u0 p0 c0 {1,S} + +C2H2OX2 +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +C2HOX2 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {4,S} {6,D} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {3,D} + +C2H3OX +1 O u0 p2 c0 {3,D} +2 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {3,S} + +CH2OX +1 *2 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} + +C2H4X2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +C2H3X2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,D} + +C2H3X2-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +C2H2X2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 *3 X u0 p0 c0 {2,D} + +C2H2X2-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +C2HX2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 X u0 p0 c0 {2,T} + +C2H5X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} + +C2H4X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} + +C2H4X-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} + +C2H3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} + +C2H2X2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 *3 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} + +C2HX2-2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +5 *3 X u0 p0 c0 {2,T} + +C2HX2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,T} +3 *2 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {1,D} +5 X u0 p0 c0 {2,T} + +C2X2 +1 C u0 p0 c0 {2,S} {3,T} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 *3 X u0 p0 c0 {2,T} + +C2H4X-3 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 *3 X u0 p0 c0 {2,D} + +C2H3X-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} + +C2H3X2-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,D} + +C2H2X2-4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,T} + +C2H5X-2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 X u0 p0 c0 {2,S} + +CH2OX-2 +1 O u0 p2 c0 {2,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,D} + +CHOX +1 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} + +CH4NX +1 *2 N u0 p1 c0 {2,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *3 X u0 p0 c0 {2,S} + +H2NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *4 X u0 p0 c0 {1,S} + +CH2NX +1 *2 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *3 X u0 p0 c0 {2,T} + +CH3NX +1 *2 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *3 X u0 p0 c0 {2,D} + +CH2OX2-2 +1 O u0 p2 c0 {2,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *4 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +C2H2O2X2 +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *1 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *3 X u0 p0 c0 {4,S} +8 X u0 p0 c0 {1,S} + +C2HO2X +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,D} {4,S} {6,S} +4 *2 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 *3 X u0 p0 c0 {3,S} + +CHOX-2 +1 *2 O u0 p2 c0 {2,S} {3,S} +2 *1 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 *3 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/families/Surface_Dissociation/training/reactions.py b/input/kinetics/families/Surface_Dissociation/training/reactions.py index de58588e1f..4498b38eda 100644 --- a/input/kinetics/families/Surface_Dissociation/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation/training/reactions.py @@ -367,3 +367,6697 @@ """, metal = "Cu", ) +entry( + index = 49, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(1.28206,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4294684278429486 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 50, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(1.17456,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.36504887795308605 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 51, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(1.30475,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4804277306247968 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 52, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.509346,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.47169274036423303 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 53, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.865005,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.032313382282154635 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 54, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.874132,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.005748404830228537 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 55, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.20085,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.20887132629286498 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 56, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.39259,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.5828880041954108 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 57, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.38,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODEy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.389 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 58, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODM3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.16 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 59, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAyMA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.787 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 60, + label = "Ni_4 + CH2OX2 <=> CHOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.55559,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA0MQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: OCH2X + X <=> HX + HCOX +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.42032 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 61, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.54,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA3OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.24 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 62, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0MQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.72 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 63, + label = "Ni_4 + CH3OX <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.792,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: OCH3X + X <=> OX + CH3X +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.682 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 64, + label = "Ni_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.99,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM5OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: COOHX + X <=> COX + OHX +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.17 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 65, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.14806,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + H3COX <=> HX + CHOHX +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0872325574892 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 66, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.579256,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH2X <=> HX + CHX +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.38272758649 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 67, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.987333,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0322436545102 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 68, + label = "Ni_4 + C2H3OX <=> OCX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.15951,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3COX <=> COX + CH3X +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.531420322484 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 69, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.26775,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CHOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.2931777755 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 70, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.123846,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDM=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.23463251346 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 71, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.41309,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.47487574466504157 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 72, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.838373,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTYy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH2CHX <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.05395269344444387 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 73, + label = "Ni_4 + C2H2X2-2 <=> C2HX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.54202,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH2CX <=> HX + CHCX +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6825931721250527 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 74, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.12727,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2X <=> HX + CH3CHX +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.23159290081821382 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 75, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.488743,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CHX <=> HX + CH3CX +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6138357845484279 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 76, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.52152,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CHCHX <=> HX + CHCX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5755292293324601 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 77, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.77467,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTgy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CHCX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8680141349323094 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 78, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.661272,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.02355594263644889 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 79, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.866629,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.16559174715075642 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 80, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(1.0862,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.4062395661021583 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 81, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.259606,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.5122143005137332 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 82, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.632666,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.42183345777448267 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 83, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.30254,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjc1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.7327017493080348 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 84, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.37574,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.21205641888082027 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 85, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.26748,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.43229761422844604 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 86, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.93575,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDkw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.5508780274540186 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 87, + label = "Ni_4 + C2H2X2-2 <=> C2HX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.12524,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH2CX <=> HX + CHCX +equation : CH2C* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.26397363271098584 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 88, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.269593,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CHX <=> HX + CH3CX +equation : CH3CH* + * -> CH3C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.4990681626368314 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 89, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.03948,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CHX <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.21834258898161352 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 90, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.33801,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTA1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CX <=> CX + CH3X +equation : CH3C* + * -> CH3* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.3264034537714906 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 91, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.3239,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTEy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CHCHX <=> HX + CHCX +equation : CHCH* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.460808478994295 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 92, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.34,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODMy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.351 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 93, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(0.84,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEyNg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.271 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 94, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA3Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.295 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 95, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODEz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.593 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 96, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.174,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAxNw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.251 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 97, + label = "Ni_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.02,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODc4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: CH3X + X <=> HX + CH2X +equation : CH3* -> CH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.325 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 98, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.624285,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.19950162136228755 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 99, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.717608,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.2957824363547843 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 100, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.503287,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.07162934209918603 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 101, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.0287883,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.5600406206503976 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 102, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.458037,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.19801220629597083 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 103, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.481415,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.1385119303886313 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 104, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.75397,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.05891428131144494 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 105, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.3199,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.18279805741622113 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 106, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAwNw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.39 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 107, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.09,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.296 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 108, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.110985,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MzY=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2X <=> HX + CHX +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.39909469038 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 109, + label = "Ni_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.615902,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTQ=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3X <=> HX + CH2X +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.309427870423 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 110, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.538456,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjA=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0238096217799 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 111, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.534351,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjY=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CHOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.25799263829 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 112, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.235587,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDQ=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -1.13453182805 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 113, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.528871,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.0663389757683035 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 114, + label = "Ni_4 + C2H3X2-3 <=> C2H2X2-4 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.40576,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDA4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2CHX <=> HX + CH2CX +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3881636049191002 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 115, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.989262,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2CHX <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.20538786082761362 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 116, + label = "Ni_4 + C2H2X2-2 <=> C2HX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(1.85191,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDEy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH2CX <=> HX + CHCX +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8588864159537479 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 117, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(0.598188,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2X <=> HX + CH3CHX +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.07499675409053452 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 118, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.24015,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2X <=> CH2X + CH3X +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3020252171845641 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 119, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.0948204,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CHX <=> HX + CH3CX +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.7197727678285446 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 120, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.08535,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CHX <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.26793254908989184 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 121, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.22496,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CX <=> CX + CH3X +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9800766050757375 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 122, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.81894,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDI5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CHCHX <=> HX + CHCX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6761106718913652 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 123, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.65809,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDMw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CHCX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8992872954113409 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 124, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.08432,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.1145626170327887 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 125, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.31048,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.0981904790969566 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 126, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.21,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODE4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.426 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 127, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTQ2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHCH3X + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.694 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 128, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTQ3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CCH3X + X <=> CX + CH3X +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.762 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 129, + label = "Ni_4 + CH2OX-2 <=> CHOX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.362,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTk2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: HCOHX + X <=> HX + COHX +equation : HCOH* -> COH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.6293 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 130, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.729,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAyMg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.679 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 131, + label = "Ni_4 + CH2OX2 <=> CHOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.84854,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: OCH2X + X <=> HX + OCHX +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.27833 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 132, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(0.916,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA0NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: H3COX + X <=> HX + HCOHX +equation : H2COH* -> HCOH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.49568 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 133, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.47,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA5MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.081 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 134, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.46,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0Nw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.151 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 135, + label = "Ni_4 + CH4NX <=> CH2X_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE3OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CH2NH2X + X <=> CH2X + NH2X +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.382 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 136, + label = "Ni_4 + CH2NX <=> CX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(1.9,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CNH2X + X <=> CX + NH2X +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.255 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 137, + label = "Ni_4 + CH3NX <=> CHX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5NA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: CHNH2X + X <=> CHX + NH2X +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.147 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 138, + label = "Ni_4 + CH3OX <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.802,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: OCH3X + X <=> OX + CH3X +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.582 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 139, + label = "CH2OX2-2 + OCX_3 <=> C2H2O2X2 + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.93935e+20,'m^2/(mol*s)'), n=0, Ea=(0.355,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM1Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: COX + OCH2X <=> OCCH2OX + X +equation : CH2O* + CO* -> OCCH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: 0.13 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [O]C[C]=O from Thermo library: DFT_QCI_thermo + radical(C=OCOJ) + radical(CsCJ=O) and S298=70.49 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 140, + label = "HCO* + OCX_3 <=> C2HO2X + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.2434e+18,'m^2/(mol*s)'), n=0, Ea=(0.675,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM1OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: COX + CHOX <=> OCCHOX + X +equation : CHO* + CO* -> OCCHO* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: 0.115 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles O=[C]C=O from Thermo library: DFT_QCI_thermo and S298=67.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 141, + label = "Ni_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.47,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM5NA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: COOHX + X <=> COX + OHX +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.04 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 142, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.25609,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI2OTA=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + H3COX <=> HX + HCOHX +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.794752854956 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 143, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.817666,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjQ=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.147889523942 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 144, + label = "Ni_4 + C2H3OX <=> OCX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.3472,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjQ=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH3COX <=> COX + CH3X +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.456081929442 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 145, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.1699,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzA=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + HCOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.3749426133 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 146, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.291921,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDg=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.586327319179 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 147, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.82807,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH2CH2X <=> HX + CHCH2X +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8961016586399637 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 148, + label = "Ni_4 + C2H3X2-3 <=> C2H2X2-4 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.66138,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CHCH2X <=> HX + CCH2X +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.46204605273669586 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 149, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.4683,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH2CH3X <=> HX + CHCH3X +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8888453345280141 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 150, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.84405,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH2CH3X <=> CH2X + CH3X +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3445733119151555 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 151, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.949978,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CHCH3X <=> HX + CCH3X +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.25942545384168625 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 152, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.47684,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CHCH3X <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9512028765748255 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 153, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.44767,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CCH3X <=> CX + CH3X +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8727308532688767 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 154, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.81452,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CHCHX <=> HX + CCHX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6426848868140951 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 155, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.61752,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzIx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CCHX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6985681600053795 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 156, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.921125,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.4187509703915566 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 157, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.23393,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.27656216360628605 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 158, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.774714,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8032294734730385 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 159, + label = "Ni_4 + C2H2X2-2 <=> C2HX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(0.97601,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQ5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: X + CH2CX <=> HX + CHCX +equation : CH2C* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.06677680695429444 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 160, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.301346,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: X + CH3CHX <=> HX + CH3CX +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.38336460501886904 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 161, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.28321,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjY2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: X + CHCHX <=> HX + CHCX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4539271958929021 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 162, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.361299,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.58390704516205 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 163, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.409265,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.22707831807201728 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 164, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.832106,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.16400872496888041 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 165, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.301372,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjU5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.78489073459059 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 166, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.502499,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.5163428117230069 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 167, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.35563,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjY0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.6554065889795311 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 168, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.63202,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.2800821603741497 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 169, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.55264,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.09356947685591877 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 170, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.487823,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.14671644114423543 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 171, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.245878,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODY0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CHX <=> HX + CH3CX +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.45064788387389854 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 172, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.48519,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODc1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CHCX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5423622925300151 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 173, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.27,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTQx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH3CH2X + X <=> CH2X + CH3X +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.311 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 174, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODA5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.031 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 175, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODMz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.512 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 176, + label = "Ni_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.7,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODcy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH3X + X <=> HX + CH2X +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.001 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 177, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.97,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTMw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH3CHX + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.816 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 178, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.119,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAxNA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.698 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 179, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA1OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: 0.0 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "0001step", +) + +entry( + index = 180, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.12,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTM1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: CH3CX + X <=> CX + CH3X +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.308 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 181, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(0.43,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEyMw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: -0.87 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "1", +) + +entry( + index = 182, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.550722,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.026360075717093423 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 183, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(0.682596,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjIy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.12046479637501761 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 184, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.54571,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.04435387544799596 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 185, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.0503398,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.6454775631427765 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 186, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.368631,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3678347794339061 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 187, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.332235,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjMw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.2876458244572859 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 188, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.46328,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.08934354869415984 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 189, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.17609,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.28173117034020834 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 190, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.27244,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDA5NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + OHX <=> HX + OX +equation : OH* + * -> H* + O* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.0285929070378 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 191, + label = "Ni_4 + CHOX-2 <=> CX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDExOQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + COHX <=> CX + OHX +equation : COH* + * -> OH* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: 0.676739118877 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 192, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.78,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODM4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.242 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 193, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.13325,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTM4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2CH3X + X <=> CH2X + CH3X +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.13775 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 194, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.15,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTM5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CCH3X + X <=> CX + CH3X +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.138 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 195, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTQ1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHCH3X + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.116 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 196, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.094,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAxMw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.153 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 197, + label = "Ni_4 + CH2OX2 <=> CHOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.41239,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA0MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: OCH2X + X <=> HX + OCHX +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.04926 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 198, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA2OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.142 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 199, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(1.66,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEzNQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.288 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 200, + label = "Ni_4 + CH4NX <=> CH2X_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE3MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CH2NH2X + X <=> CH2X + NH2X +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.458 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 201, + label = "Ni_4 + CH2NX <=> CX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(1.2,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE3Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CNH2X + X <=> CX + NH2X +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.365 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 202, + label = "Ni_4 + CH3NX <=> CHX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: CHNH2X + X <=> CHX + NH2X +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.803 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 203, + label = "Ni_4 + CH3OX <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.302,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: OCH3X + X <=> OX + CH3X +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.378 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 204, + label = "Ni_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.81,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM5Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: COOHX + X <=> COX + OHX +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: -0.75 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 205, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(0.709407,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODg=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + H3COX <=> HX + CHOHX +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0182726491184 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 206, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.166615,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzg=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH2X <=> HX + CHX +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.462197484158 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 207, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(0.488103,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjI=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.155870691146 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 208, + label = "Ni_4 + C2H3OX <=> OCX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.20669,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjI=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3COX <=> COX + CH3X +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.264534255286 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 209, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.744287,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjg=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.47260447836 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 210, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.350006,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDY=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.984073141182 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 211, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(0.738977,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH2CH2X <=> HX + CHCH2X +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.20771620294544846 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 212, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(0.663536,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODEx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHCH2X <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3282188284501899 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 213, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(0.629995,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH2CH3X <=> HX + CHCH3X +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.034086953703081235 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 214, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.90247,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH2CH3X <=> CH2X + CH3X +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.4621752388193272 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 215, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.373539,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHCH3X <=> HX + CCH3X +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6520108407130465 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 216, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.37393,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHCH3X <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.03638359461911023 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 217, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.60937,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CCH3X <=> CX + CH3X +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.1658626766584348 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 218, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.51219,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODMx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CCHX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.6428791760408785 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 219, + label = "Ni_4 + C3H7X-2 <=> C3H6X-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.51174e+17,'m^2/(mol*s)'), n=0, Ea=(0.904654,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CH2CH2X <=> HX + CH3CH2CHX +equation : CH3CH2CH2* + * -> CH3CH2CH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.22193808763404377 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]CC from Thermo library: DFT_QCI_thermo and S298=69.30 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 220, + label = "Ni_4 + C3H7X <=> C3H6X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.24607e+17,'m^2/(mol*s)'), n=0, Ea=(1.03353,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CHCH3X <=> HX + CH3CCH3X +equation : CH3CHCH3* + * -> CH3CCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.31443420733558014 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH]C from Thermo library: DFT_QCI_thermo and S298=68.90 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 221, + label = "Ni_4 + C3H6X2 <=> C3H5X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.9542e+17,'m^2/(mol*s)'), n=0, Ea=(0.87615,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTg5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CHCH2X <=> HX + CH3CCH2X +equation : CH3CHCH2* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.16410069941775873 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=CC from Thermo library: DFT_QCI_thermo and S298=63.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 222, + label = "Ni_4 + C3H6X-3 <=> C3H5X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(4.832e+17,'m^2/(mol*s)'), n=0, Ea=(0.384566,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CH2CHX <=> HX + CH3CH2CX +equation : CH3CH2CH* + * -> CH3CH2C* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.6691781342378817 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]CC from Thermo library: DFT_QCI_thermo + radical(CCJ2_triplet) and S298=69.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 223, + label = "Ni_4 + C3H5X2-2 <=> C3H4X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.40678e+17,'m^2/(mol*s)'), n=0, Ea=(0.846223,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CHCHX <=> HX + CH3CCHX +equation : CH3CHCH* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.09019417266245 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=CC from Thermo library: DFT_QCI_thermo and S298=64.88 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 224, + label = "Ni_4 + C3H5X2-3 <=> C3H4X2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.60805e+17,'m^2/(mol*s)'), n=0, Ea=(0.844055,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTk1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CCH2X <=> HX + CH3CCHX +equation : CH3CCH2* + * -> CH3CCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.037358100729761645 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=[C]C from Thermo library: DFT_QCI_thermo and S298=65.41 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 225, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(1.22211,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.16545209198375233 eV +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 226, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(1.40603,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDkx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.7814711139653809 eV +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 227, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODE2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.582 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 228, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODQ2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.07 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 229, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.42325,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTQ0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2CH3X + X <=> CH2X + CH3X +equation : CH2CH3* -> CH2* + CH3*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.00225 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 230, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(1.75,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTUx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CCH3X + X <=> CX + CH3X +equation : CCH3* -> CH3* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.242 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 231, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.07,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTU4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHCH3X + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.294 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 232, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(1.238,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAxOQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.458 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 233, + label = "Ni_4 + CH2OX2 <=> CHOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(0.35519,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAzOQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: OCH2X + X <=> HX + OCHX +equation : H2CO* -> HCO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -0.52383 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 234, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(4.1,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTEwOA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.498 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 235, + label = "Ni_4 + CH4NX <=> CH2X_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CH2NH2X + X <=> CH2X + NH2X +equation : CH2NH2* -> CH2* + NH2*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.218 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 236, + label = "Ni_4 + CH3NX <=> CHX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CHNH2X + X <=> CHX + NH2X +equation : CHNH2* -> NH2* + CH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.213 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 237, + label = "Ni_4 + CH2NX <=> CX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(2.62,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: CNH2X + X <=> CX + NH2X +equation : CNH2* -> NH2* + C*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.465 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 238, + label = "Ni_4 + CH3OX <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(1.632,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: OCH3X + X <=> OX + CH3X +equation : OCH3* -> CH3* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.272 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 239, + label = "Ni_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(1.18,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjQwMA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: COOHX + X <=> COX + OHX +equation : COOH* -> CO* + OH*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: YooTheoretical2014, +reactionEnergy: -0.18 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 240, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.17409,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODc=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + H3COX <=> HX + CHOHX +equation : CH2OH* + * -> CHOH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.0920782929024 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 241, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(0.488189,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzc=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2X <=> HX + CHX +equation : CH2* + * -> CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.233971175883 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 242, + label = "Ni_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07538,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3X <=> HX + CH2X +equation : CH3* + * -> CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.447704836493 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 243, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(1.09126,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjE=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.282531048972 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 244, + label = "Ni_4 + C2H3OX <=> OCX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.7264,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjE=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3COX <=> COX + CH3X +equation : CH3CO* + * -> CH3* + CO*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.304254714007 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 245, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.33159,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjc=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CHOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.608222143812 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 246, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.119445,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -1.01473261691 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 247, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(1.348,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2CH2X <=> HX + CH2CHX +equation : CH2CH2* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.2779333453217987 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 248, + label = "Ni_4 + C2H3X2-3 <=> C2H2X2-4 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.75296,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2CHX <=> HX + CCH2X +equation : CH2CH* + * -> CH2C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.16063724149717018 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 249, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.2408,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2CHX <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.06311626339447685 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 250, + label = "Ni_4 + C2H2X2-2 <=> C2HX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(5.94456e+16,'m^2/(mol*s)'), n=0, Ea=(2.12687,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzIy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CCH2X <=> HX + CCHX +equation : CH2C* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.075023522193078 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=C from Thermo library: DFT_QCI_thermo and S298=53.10 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 251, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(1.02577,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH2CH3X <=> HX + CHCH3X +equation : CH3CH2* + * -> CH3CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.23460662973229773 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 252, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(0.666298,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CHCH3X <=> HX + CCH3X +equation : CH3CH* + * -> CH3C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6720497808419168 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 253, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.56912,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CHCH3X <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.2865575856412761 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 254, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.92687,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CCH3X <=> CX + CH3X +equation : CH3C* + * -> CH3* + C*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.0065192004840355 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 255, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.9186,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzM5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CHCHX <=> HX + CCHX +equation : CHCH* + * -> CHC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.8512700173305348 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 256, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(1.81259,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzQw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CCHX <=> HX + CCX +equation : CHC* + * -> CC* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 1.0157081451034173 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 257, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.732214,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -2.040384142252151 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 258, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(0.822109,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.970278634573333 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 259, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.57,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.858 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 260, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODUy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.327 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 261, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.02,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTU3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CCH3X + X <=> CX + CH3X +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.472 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 262, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTYy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHCH3X + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.674 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 263, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.33325,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTYz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CH2CH3X + X <=> CH2X + CH3X +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.96225 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 264, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(2.422,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.624 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 265, + label = "Ni_4 + CH2OX2 <=> CHOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(4.58249e+16,'m^2/(mol*s)'), n=0, Ea=(1.33812,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA0NA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: OCH2X + X <=> HX + OCHX +equation : H2CO* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 1.12588 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=O from Thermo library: DFT_QCI_thermo and S298=52.16 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 266, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA5OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.737 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 267, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(3.07,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE1Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.967 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 268, + label = "Ni_4 + CH4NX <=> CH2X_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.21807e+17,'m^2/(mol*s)'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Mg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CH2NH2X + X <=> CH2X + NH2X +equation : CH2NH2* -> CH2* + NH2* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.182 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]N from Thermo library: thermo_DFT_CCSDTF12_BAC and S298=58.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 269, + label = "Ni_4 + CH3NX <=> CHX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.05083e+17,'m^2/(mol*s)'), n=0, Ea=(2.67,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CHNH2X + X <=> CHX + NH2X +equation : CHNH2* -> NH2* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.417 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]N from Thermo library: BurcatNS and S298=57.47 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 270, + label = "Ni_4 + CH2NX <=> CX_3 + H2NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.96407e+15,'m^2/(mol*s)'), n=0, Ea=(2.82,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTIwMA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: CNH2X + X <=> CX + NH2X +equation : CNH2* -> NH2* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.655 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[NH2+] from Thermo group additivity estimation: missing(N5dc-C2dcHH) + group(CsJ2_singlet-CsH) + radical(Cs_P) and S298=30.92 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 271, + label = "Ni_4 + CH3OX <=> OX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.27272e+16,'m^2/(mol*s)'), n=0, Ea=(2.332,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNg==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: OCH3X + X <=> OX + CH3X +equation : OCH3* -> CH3* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.632 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[O] from Thermo library: DFT_QCI_thermo and S298=54.42 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 272, + label = "Ni_4 + HOCXO_1 <=> OCX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.09952e+17,'m^2/(mol*s)'), n=0, Ea=(0.71,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MjM5NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: COOHX + X <=> COX + OHX +equation : COOH* -> CO* + OH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: YooTheoretical2014 +reactionEnergy: 0.43 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O=[C]O from Thermo library: DFT_QCI_thermo and S298=60.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 273, + label = "Ni_4 + CH2OH* <=> HCOH* + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.1079e+17,'m^2/(mol*s)'), n=0, Ea=(1.91489,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + H3COX <=> HX + CHOHX +equation : CH2OH* + * -> CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.61846352162 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]O from Thermo library: DFT_QCI_thermo and S298=58.19 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 274, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(2.08112,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Mzk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH2X <=> HX + CHX +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.71752473214 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 275, + label = "Ni_4 + C2H2OX2 <=> C2HOX2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(7.90722e+16,'m^2/(mol*s)'), n=0, Ea=(1.86132,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjM=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH2COX <=> HX + CHCOX +equation : CH2CO* + * -> CHCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.13913361341 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C=O from Thermo library: DFT_QCI_thermo and S298=57.63 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 276, + label = "Ni_4 + C2H3OX <=> OCX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.94915e+17,'m^2/(mol*s)'), n=0, Ea=(1.61146,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MjM=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH3COX <=> COX + CH3X +equation : CH3CO* + * -> CH3* + CO* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.743970628013 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[C]=O from Thermo library: DFT_QCI_thermo and S298=63.74 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 277, + label = "Ni_4 + CH2OX <=> CHX_3 + HOX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(1.83906,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mjk=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHOHX <=> CHX + OHX +equation : CHOH* + * -> CH* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.40617070382 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 278, + label = "Ni_4 + CXHO_1 <=> OCX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(5.78405e+16,'m^2/(mol*s)'), n=0, Ea=(0.418512,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDc=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHOX <=> HX + COX +equation : CHO* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.233916753103 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=O from Thermo library: DFT_QCI_thermo and S298=53.51 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 279, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(2.60592,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH2CH2X <=> HX + CHCH2X +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8325415423023514 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 280, + label = "Ni_4 + C2H3X2-3 <=> C2H2X2-4 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(2.02521,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHCH2X <=> HX + CCH2X +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.3043633203487843 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 281, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.83628,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQ2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHCH2X <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.959932424913859 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 282, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.2717,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTUx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH2CH3X <=> HX + CHCH3X +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.8489720487850718 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 283, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.75595,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHCH3X <=> HX + CCH3X +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.197035699209664 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 284, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.17162,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHCH3X <=> CHX + CH3X +equation : CH3CH* + * -> CH3* + CH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7711963999608997 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 285, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.8211,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CCH3X <=> CX + CH3X +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.2393908652011305 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 286, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(1.9515,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CHCHX <=> HX + CCHX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.838547606341308 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 287, + label = "Ni_4 + C2HX2-3 <=> C2X2 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(9.32934e+16,'m^2/(mol*s)'), n=0, Ea=(2.52272,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTY2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CCHX <=> HX + CCX +equation : CHC* + * -> CC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.6599072774115484 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo + radical(Cds_P) and S298=55.86 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 288, + label = "HX_5 + NX <=> NHX_2 + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.46209e+16,'m^2/(mol*s)'), n=0, Ea=(0.548958,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: HX + NX <=> X + NHX +equation : H* + N* - 0* -> NH* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.913205135409953 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 289, + label = "HX_5 + NHX_1 <=> NH2_X + Ni_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(6.14127e+16,'m^2/(mol*s)'), n=0, Ea=(0.825864,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: HX + NHX <=> X + NH2X +equation : NH* + H* - 0* -> NH2* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.9715859375428408 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 290, + label = "Ni_4 + CHX_1 <=> CX_3 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(2.58,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODIx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CHX + X <=> CX + HX +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.714 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 291, + label = "Ni_4 + CH2X_1 <=> CHX_3 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(2.35,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODU2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CH2X + X <=> HX + CHX +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.3 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 292, + label = "Ni_4 + CH3X_1 <=> CH2X_3 + HX_5", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.1,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODkz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CH3X + X <=> HX + CH2X +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.47 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 293, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.11325,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTU5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CH2CH3X + X <=> CH2X + CH3X +equation : CH2CH3* -> CH2* + CH3* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.39225 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 294, + label = "Ni_4 + C2H4X-3 <=> CHX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTY2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CHCH3X + X <=> CHX + CH3X +equation : CHCH3* -> CH3* + CH* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.534 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 295, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTY3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: CCH3X + X <=> CX + CH3X +equation : CCH3* -> CH3* + C* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.592 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 296, + label = "Ni_4 + HOX_1 <=> OX + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.13337e+16,'m^2/(mol*s)'), n=0, Ea=(2.236,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: OHX + X <=> HX + OX +equation : OH* -> H* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.771 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [OH] from Thermo library: primaryThermoLibrary and S298=43.96 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 297, + label = "Ni_4 + NHX_2 <=> NX + HX_5", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.13171e+16,'m^2/(mol*s)'), n=0, Ea=(2.59,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTA5NA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: NHX + X <=> HX + NX +equation : NH* -> H* + N* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.66 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH] from Thermo library: primaryThermoLibrary and S298=43.26 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 298, + label = "Ni_4 + NH2_X <=> NHX_1 + HX_5", + degeneracy = 2.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(3.29883e+16,'m^2/(mol*s)'), n=0, Ea=(2.6,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE0OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: NH2X + X <=> HX + NHX +equation : NH2* -> NH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.79 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [NH2] from Thermo library: primaryThermoLibrary and S298=46.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 299, + label = "Ni_4 + C2H4X2 <=> C2H3X2 + HX_5", + degeneracy = 4.0, + kinetics = SurfaceArrhenius(A=(4.91881e+16,'m^2/(mol*s)'), n=0, Ea=(2.1934,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CH2CH2X <=> HX + CHCH2X +equation : CH2CH2* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.5931408107862808 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C=C from Thermo library: DFT_QCI_thermo and S298=52.25 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 300, + label = "Ni_4 + C2H3X2-3 <=> C2H2X2-4 + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.99526,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CHCH2X <=> HX + CCH2X +equation : CH2CH* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.275880687404424 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 301, + label = "Ni_4 + C2H3X2-2 <=> C2H2X2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(8.63145e+16,'m^2/(mol*s)'), n=0, Ea=(1.96171,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTkw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CHCH2X <=> HX + CHCHX +equation : CH2CH* + * -> CHCH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.2384102700452786 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]=C from Thermo library: DFT_QCI_thermo and S298=55.78 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 302, + label = "Ni_4 + C2H5X <=> C2H4X + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(2.16988,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CH2CH3X <=> HX + CHCH3X +equation : CH3CH2* + * -> CH3CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.7260147522902116 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 303, + label = "Ni_4 + C2H5X-2 <=> CH2X_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.34702e+17,'m^2/(mol*s)'), n=0, Ea=(3.68796,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CH2CH3X <=> CH2X + CH3X +equation : CH3CH2* + * -> CH2* + CH3* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.9160877734830137 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C[CH2] from Thermo library: DFT_QCI_thermo and S298=59.12 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 304, + label = "Ni_4 + C2H4X-2 <=> C2H3X + HX_5", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.38494e+17,'m^2/(mol*s)'), n=0, Ea=(1.46076,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CHCH3X <=> HX + CCH3X +equation : CH3CH* + * -> CH3C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.8861924286175054 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]C from Thermo library: DFT_QCI_thermo and S298=59.11 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 305, + label = "Ni_4 + C2H3X-2 <=> CX_3 + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.76652e+17,'m^2/(mol*s)'), n=0, Ea=(2.80423,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CCH3X <=> CX + CH3X +equation : CH3C* + * -> CH3* + C* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 2.1216980193566997 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2]C from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=60.52 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 306, + label = "Ni_4 + C2H2X2-3 <=> C2HX2-2 + HX_5", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.64307e+16,'m^2/(mol*s)'), n=0, Ea=(2.11764,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjA5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: X + CHCHX <=> HX + CCHX +equation : CHCH* + * -> CHC* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 1.159139695810154 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles C#C from Thermo library: DFT_QCI_thermo and S298=47.73 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt index 77cfd85114..1f0bf01b3e 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/dictionary.txt @@ -19,12 +19,13 @@ Cu 1 *5 X u0 p0 c0 CO* -1 *1 X u0 p0 c0 {2,D} +1 *3 O u0 p2 c0 {2,D} 2 *2 C u0 p0 c0 {1,D} {3,D} -3 *3 O u0 p2 c0 {2,D} +3 *1 X u0 p0 c0 {2,D} COH* -1 *1 X u0 p0 c0 {2,T} -2 *2 C u0 p0 c0 {1,T} {3,S} -3 *3 O u0 p2 c0 {2,S} {4,S} -4 *4 H u0 p0 c0 {3,S} +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 C u0 p0 c0 {1,S} {4,T} +3 *4 H u0 p0 c0 {1,S} +4 *1 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py index 1289683c2a..561f9b4939 100644 --- a/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_Beta/training/reactions.py @@ -55,3 +55,81 @@ """, metal = "Cu", ) +entry( + index = 30, + label = "Cu + COH* <=> CO* + H*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(0.73658,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246OTgz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: COHX + X <=> HX + COX +equation : COH* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -1.38782 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 31, + label = "Cu + COH* <=> CO* + H*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(8.82294e+16,'m^2/(mol*s)'), n=0, Ea=(1.21464,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDA5Nw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + COHX <=> HX + COX +equation : COH* + * -> CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.733560028253 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C-]=[OH+] from Thermo library: DFT_QCI_thermo + radical(Cs_P) and S298=56.31 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 32, + label = "Cu + HCOH* <=> HCO* + H*", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.16208e+17,'m^2/(mol*s)'), n=0, Ea=(0.833567,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDEyNw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CHOHX <=> HX + CHOX +equation : CHOH* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: -0.44748272351 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH]O from Thermo library: DFT_QCI_thermo and S298=58.32 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt index 6bd8f5d6b5..a91f2c5ab1 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/dictionary.txt @@ -44,7 +44,6 @@ HCOOH* 5 H u0 p0 c0 {1,S} 6 *3 X u0 p0 c0 - HCOO* 1 *1 O u0 p2 c0 {3,S} {5,S} 2 O u0 p2 c0 {3,D} @@ -104,12 +103,12 @@ NH2_X 4 *3 X u0 p0 c0 {1,S} CH3O* -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *3 X u0 p0 c0 {2,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *3 X u0 p0 c0 {1,S} CH3OH_2* 1 *1 O u0 p2 c0 {2,S} {6,S} @@ -134,3 +133,81 @@ CH3* 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 *3 X u0 p0 c0 {1,S} + +C3H8X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 + +C3H7X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {2,S} + +C3H8X-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 *3 X u0 p0 c0 + +C3H7X-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 *3 X u0 p0 c0 {1,S} + +C2H6OX +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 *3 X u0 p0 c0 + +C2H5OX +1 O u0 p2 c0 {2,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 *3 X u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py index 02ce76193e..36aedd7345 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/training/reactions.py @@ -233,3 +233,1180 @@ """, metal = "Cu", ) +entry( + index = 35, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26699,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.575621450872859 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 36, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.20054,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI5""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.5531115138728637 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 37, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.13868,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTk2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.24122035686741583 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 38, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.86,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.14 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 39, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.263,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.623 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 40, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.905763,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDE=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pd +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.159325992863 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 41, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26059,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.7517773376312107 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 42, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.26435,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM1""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.7864103543106467 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 43, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.2876,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQ0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: 0.2404461249243468 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 44, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.34,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.445 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 45, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.67,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM4MA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ni +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.6 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 46, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.06909,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM2""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3886408756370656 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 47, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.0236,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTM3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4265471497201361 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 48, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.57614,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTcy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.38782822457142174 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 49, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.26,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE3OQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.624 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 50, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM4Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.353 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 51, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.919243,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDI=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ir +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.319209274894 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 52, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.35876,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.28039760841056705 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 53, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.65,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4OA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.261 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 54, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.344,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.256 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 55, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(1.83774,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDY=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Cu +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.43196893361 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 56, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.02141,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDgw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Co +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.10108553350437433 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 57, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.11028,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4599756545503624 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 58, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.06968,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTMz""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.5354069711756893 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 59, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.45343,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.42841903946828097 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 60, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE2Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: LogadottirAmmonia2003 +reactionEnergy: -0.45 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "0001step", +) + +entry( + index = 61, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.946,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM5NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ru +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.043 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 62, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.974198,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTI3""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.484577874885872 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 63, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(1.00171,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.4830551258346531 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 64, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.24014,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTA0""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 0.19994272661278956 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 65, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(1.41,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE4NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.29 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 66, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM5Ng==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.216 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 67, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.957171,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDQ=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Rh +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.23590161957 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 68, + label = "X_4 + C3H8X <=> C3H7X + H*", + degeneracy = 6.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.999417,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIw""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CH2CH3X <=> HX + CH3CH2CH2X +equation : CH3CH2CH3* + * -> CH3CH2CH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.219812198280124 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 69, + label = "X_4 + C3H8X-2 <=> C3H7X-2 + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.71485e+17,'m^2/(mol*s)'), n=0, Ea=(0.930462,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTIx""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CH2CH3X <=> HX + CH3CHCH3X +equation : CH3CH2CH3* + * -> CH3CHCH3* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.2048776384035591 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCC from Thermo library: DFT_QCI_thermo and S298=66.07 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 70, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.36714,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDky""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + *, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.037949881923850626 eV +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 71, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(0.9,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTM5Mw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.656 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 72, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(0.864556,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDM=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Pt +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.0430737177376 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 73, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(1.18523,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY4""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.195591727097053 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 74, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5Nw==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.107 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 75, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(1.824,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTQwOA==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.955 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 76, + label = "X_4 + C2H6OX <=> C2H5OX + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.91245e+17,'m^2/(mol*s)'), n=0, Ea=(2.3661,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDU=""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Ag +Original entry: X + CH3CH2OHX <=> HX + CH3CHOHX +equation : CH3CH2OH* + * -> CH3CHOH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.03992916786 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles CCO from Thermo library: DFT_QCI_thermo and S298=66.77 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 77, + label = "H* + NH2_X <=> NH3_X + X_4", + degeneracy = 1.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(1.70555e+18,'m^2/(mol*s)'), n=0, Ea=(0.925966,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDMy""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: HX + NH2X <=> X + NH3X +equation : NH2* + H* - 0* -> NH3* + * +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -1.2162486377928872 eV + +A factor estimation: +A factor estimate for association +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 78, + label = "X_4 + NH3_X <=> NH2_X + H*", + degeneracy = 3.0, + duplicate = True, + kinetics = SurfaceArrhenius(A=(2.89421e+16,'m^2/(mol*s)'), n=0, Ea=(2.24,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTE5NQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: NH3X + X <=> HX + NH2X +equation : NH3* -> NH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.02 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles N from Thermo library: primaryThermoLibrary and S298=45.99 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 79, + label = "X_4 + H2O* <=> OH* + H*", + degeneracy = 2.0, + kinetics = SurfaceArrhenius(A=(2.4102e+16,'m^2/(mol*s)'), n=0, Ea=(2.023,'eV/molecule'), T0=(1,'K')), + rank = 3, + shortDesc = """cathub_id:UmVhY3Rpb246MTQxMQ==""", + longDesc = +""" +Training reaction from kinetics library: Surface/cathub/Au +Original entry: H2OX + X <=> HX + OHX +equation : H2O* -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.584 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles O from Thermo library: primaryThermoLibrary and S298=45.08 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/dictionary.txt b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/dictionary.txt index a4c00db036..f262fc1423 100644 --- a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/dictionary.txt +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/dictionary.txt @@ -1,78 +1,78 @@ C2 -1 *1 X u0 p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {5,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *1 X u0 p0 c0 {1,S} C4 -1 *1 X u0 p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {14,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *1 X u0 p0 c0 {3,S} C6 -1 *1 X u0 p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} -16 H u0 p0 c0 {14,S} -17 H u0 p0 c0 {14,S} -18 H u0 p0 c0 {15,S} -19 H u0 p0 c0 {15,S} -20 H u0 p0 c0 {15,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *2 C u0 p0 c0 {3,S} {15,S} {16,S} {20,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 *1 X u0 p0 c0 {5,S} C8 -1 *1 X u0 p0 c0 {2,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 C u0 p0 c0 {2,S} {6,S} {8,S} {9,S} -6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {7,S} -14 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -15 C u0 p0 c0 {14,S} {18,S} {19,S} {20,S} -16 H u0 p0 c0 {14,S} -17 H u0 p0 c0 {14,S} -18 H u0 p0 c0 {15,S} -19 H u0 p0 c0 {15,S} -20 C u0 p0 c0 {15,S} {21,S} {22,S} {23,S} -21 C u0 p0 c0 {20,S} {24,S} {25,S} {26,S} -22 H u0 p0 c0 {20,S} -23 H u0 p0 c0 {20,S} -24 H u0 p0 c0 {21,S} -25 H u0 p0 c0 {21,S} -26 H u0 p0 c0 {21,S} +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 *2 C u0 p0 c0 {5,S} {21,S} {22,S} {26,S} +8 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 *1 X u0 p0 c0 {7,S} ethylene 1 *3 C u0 p0 c0 {2,D} {3,S} {4,S} @@ -83,101 +83,130 @@ ethylene 6 H u0 p0 c0 {2,S} X_C4 -1 *1 X u0 p0 c0 {2,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} -5 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {14,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *1 X u0 p0 c0 {3,S} X_C6 -1 *1 X u0 p0 c0 {2,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 *2 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} -7 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -X_C8 -1 *1 X u0 p0 c0 {2,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 C u0 p0 c0 {5,S} {7,S} {18,S} {19,S} -7 C u0 p0 c0 {6,S} {8,S} {20,S} {21,S} -8 C u0 p0 c0 {7,S} {9,S} {22,S} {23,S} -9 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {3,S} {15,S} {16,S} {20,S} +6 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} +20 *1 X u0 p0 c0 {5,S} -X_C10 -1 *1 X u0 p0 c0 {2,S} -2 *3 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -5 C u0 p0 c0 {4,S} {6,S} {18,S} {19,S} -6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} -7 C u0 p0 c0 {6,S} {8,S} {22,S} {23,S} -8 C u0 p0 c0 {7,S} {9,S} {24,S} {25,S} -9 C u0 p0 c0 {8,S} {10,S} {26,S} {27,S} -10 C u0 p0 c0 {9,S} {11,S} {28,S} {29,S} -11 C u0 p0 c0 {10,S} {30,S} {31,S} {32,S} -12 H u0 p0 c0 {2,S} +X_C8 +1 *2 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +3 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 *4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +6 C u0 p0 c0 {4,S} {8,S} {19,S} {20,S} +7 *3 C u0 p0 c0 {5,S} {21,S} {22,S} {26,S} +8 C u0 p0 c0 {6,S} {23,S} {24,S} {25,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} 13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} 24 H u0 p0 c0 {8,S} 25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} +26 *1 X u0 p0 c0 {7,S} + +X_C10 +1 *2 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {17,S} {18,S} +4 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +5 C u0 p0 c0 {4,S} {6,S} {21,S} {22,S} +6 C u0 p0 c0 {5,S} {8,S} {23,S} {24,S} +7 *4 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +8 C u0 p0 c0 {6,S} {10,S} {25,S} {26,S} +9 *3 C u0 p0 c0 {7,S} {27,S} {28,S} {32,S} +10 C u0 p0 c0 {8,S} {29,S} {30,S} {31,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} 27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {9,S} 29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {11,S} +30 H u0 p0 c0 {10,S} +31 H u0 p0 c0 {10,S} +32 *1 X u0 p0 c0 {9,S} + +CHO2X +1 *4 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 *2 H u0 p0 c0 {1,S} +5 *1 X u0 p0 c0 {3,S} + +HX +1 *2 H u0 p0 c0 {2,S} +2 *1 X u0 p0 c0 {1,S} + +CO2 +1 *4 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *3 C u0 p0 c0 {1,D} {2,D} + +CHO2X-2 +1 *3 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 *1 X u0 p0 c0 {1,S} + +CO2-2 +1 *3 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 *4 C u0 p0 c0 {1,D} {2,D} + diff --git a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/reactions.py b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/reactions.py index b19579430c..1751dd4754 100644 --- a/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/reactions.py +++ b/input/kinetics/families/Surface_EleyRideal_Addition_Multiple_Bond/training/reactions.py @@ -71,3 +71,232 @@ longDesc = u"""Same as *C6. E0 is Ea from Xu et al. Doi:10.1021/acscatal.7b03205""", metal = "Co", ) + +# entry( +# index = 5, +# label = "CHO2X <=> HX + CO2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2Mg==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: COOHX <=> HX + CO2 +# equation : COOH* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.11 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 6, +# label = "CHO2X-2 <=> HX + CO2-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2NQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pd +# Original entry: HCOOX <=> HX + CO2 +# equation : HCOO* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.23 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Pd", +# facet = "211", +# ) + +# entry( +# index = 7, +# label = "CHO2X <=> HX + CO2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: COOHX <=> HX + CO2 +# equation : COOH* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.12 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 8, +# label = "CHO2X-2 <=> HX + CO2-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3NA==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Cu +# Original entry: HCOOX <=> HX + CO2 +# equation : HCOO* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.88 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Cu", +# facet = "211", +# ) + +# entry( +# index = 9, +# label = "CHO2X <=> HX + CO2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.01,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2Nw==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: COOHX <=> HX + CO2 +# equation : COOH* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.54 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 10, +# label = "CHO2X-2 <=> HX + CO2-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3Ng==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Rh +# Original entry: HCOOX <=> HX + CO2 +# equation : HCOO* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.95 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Rh", +# facet = "211", +# ) + +# entry( +# index = 11, +# label = "CHO2X <=> HX + CO2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2Ng==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: COOHX <=> HX + CO2 +# equation : COOH* -> CO2(g) + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: YooTheoretical2014, +# reactionEnergy: 0.41 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Pt", +# facet = "211", +# ) + +# entry( +# index = 12, +# label = "CHO2X-2 <=> HX + CO2-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM2OQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Pt +# Original entry: HCOOX <=> HX + CO2 +# equation : HCOO* -> CO2(g) + H*, +# dft_code : DACAPO, +# dftFunctional : RPBE, +# pubId: YooTheoretical2014, +# reactionEnergy: -0.31 eV +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Pt", +# facet = "111", +# ) + +# entry( +# index = 13, +# label = "CHO2X <=> HX + CO2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.32,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3Mg==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: COOHX <=> HX + CO2 +# equation : COOH* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: -0.16 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Ag", +# facet = "211", +# ) + +# entry( +# index = 14, +# label = "CHO2X-2 <=> HX + CO2-2", +# degeneracy = 1.0, +# kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), +# rank = 3, +# shortDesc = """cathub_id:UmVhY3Rpb246MjM3NQ==""", +# longDesc = +# """ +# Training reaction from kinetics library: Surface/cathub/Ag +# Original entry: HCOOX <=> HX + CO2 +# equation : HCOO* -> CO2(g) + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: YooTheoretical2014 +# reactionEnergy: 0.86 eV + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# """, +# metal = "Ag", +# facet = "211", +# ) + From 8446261bcce75be0091273b54479e91ed42426b4 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Tue, 20 Jul 2021 12:02:26 -0400 Subject: [PATCH 06/11] added cathub seed mechs these are reactions which currently dont match any of our families --- .../Surface/cathub/Ag-seed/dictionary.txt | 214 ++++++ .../Surface/cathub/Ag-seed/reactions.py | 496 +++++++++++++ .../Surface/cathub/Au-seed/dictionary.txt | 107 +++ .../Surface/cathub/Au-seed/reactions.py | 241 +++++++ .../Surface/cathub/Co-seed/dictionary.txt | 71 ++ .../Surface/cathub/Co-seed/reactions.py | 160 +++++ .../Surface/cathub/Cu-seed/dictionary.txt | 243 +++++++ .../Surface/cathub/Cu-seed/reactions.py | 567 +++++++++++++++ .../Surface/cathub/Ir-seed/dictionary.txt | 273 ++++++++ .../Surface/cathub/Ir-seed/reactions.py | 374 ++++++++++ .../Surface/cathub/Ni-seed/dictionary.txt | 180 +++++ .../Surface/cathub/Ni-seed/reactions.py | 265 +++++++ .../Surface/cathub/Pd-seed/dictionary.txt | 319 +++++++++ .../Surface/cathub/Pd-seed/reactions.py | 561 +++++++++++++++ .../Surface/cathub/Pt-seed/dictionary.txt | 305 ++++++++ .../Surface/cathub/Pt-seed/reactions.py | 528 ++++++++++++++ .../Surface/cathub/Rh-seed/dictionary.txt | 324 +++++++++ .../Surface/cathub/Rh-seed/reactions.py | 654 ++++++++++++++++++ .../Surface/cathub/Ru-seed/dictionary.txt | 193 ++++++ .../Surface/cathub/Ru-seed/reactions.py | 306 ++++++++ 20 files changed, 6381 insertions(+) create mode 100644 input/kinetics/libraries/Surface/cathub/Ag-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Au-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Au-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Co-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Co-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Cu-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ir-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ni-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ni-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Pd-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Pt-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Pt-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Rh-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py create mode 100644 input/kinetics/libraries/Surface/cathub/Ru-seed/dictionary.txt create mode 100644 input/kinetics/libraries/Surface/cathub/Ru-seed/reactions.py diff --git a/input/kinetics/libraries/Surface/cathub/Ag-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ag-seed/dictionary.txt new file mode 100644 index 0000000000..f4b49b235d --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ag-seed/dictionary.txt @@ -0,0 +1,214 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H3COX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CHOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py new file mode 100644 index 0000000000..8942d71c8a --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py @@ -0,0 +1,496 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Ag-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY1""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 5.82204005215317 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 1, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.53029,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 2.85434 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 2, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.684 eV + +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.11357453658 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 3, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.10063,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEx""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.37292 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 4, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.844 eV + +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.990026617 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 5, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.48163,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTgy""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.00057 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 6, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.18091,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzMA==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: 0.82238 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 7, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.775 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 8, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(3.12,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1NA==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.82 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 9, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mg==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.223 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 10, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(5.2,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mw==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.29 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "211", +) + +entry( + index = 11, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.914 eV + +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.12602915458 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 12, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.81856,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODM=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.64162462806 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 13, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.822165,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTE=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.25837740727 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 14, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.637676,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njk=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0842642035277 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 15, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.51707,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODc=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.77431662858 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 16, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.8495,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTk=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.48840956396 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 17, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.01192,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDU=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0348758117907 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 18, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.27158,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDE=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.900758478936 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 19, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.31974,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTQx""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.34857859078329057 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 20, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(2.04408,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU0""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3206982138217427 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + +entry( + index = 21, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.65341,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTU3""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.428025834960863 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ag", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Au-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Au-seed/dictionary.txt new file mode 100644 index 0000000000..50e927af24 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Au-seed/dictionary.txt @@ -0,0 +1,107 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Au-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Au-seed/reactions.py new file mode 100644 index 0000000000..8bbe452666 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Au-seed/reactions.py @@ -0,0 +1,241 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Au-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDI5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 6.005774861492682 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 1, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(2.50654,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI1""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.95734 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 2, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.43073,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEy""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.55592 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 3, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.41764,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTgx""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.16232 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "211", +) + +entry( + index = 4, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Ng==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 2.195 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 5, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(3.6,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1Nw==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 2.24 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 6, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2NA==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.413 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 7, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(5.61,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM2NQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 4.78 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Au", + facet = "211", +) + +entry( + index = 8, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.18554,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTg1""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.04833857652556617 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Au", + facet = "111", +) + +entry( + index = 9, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.51279,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTk4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5372573006316088 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + +entry( + index = 10, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(2.1243,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjAx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.9269455594185274 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Au", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Co-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Co-seed/dictionary.txt new file mode 100644 index 0000000000..8f80845d53 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Co-seed/dictionary.txt @@ -0,0 +1,71 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH3CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + diff --git a/input/kinetics/libraries/Surface/cathub/Co-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Co-seed/reactions.py new file mode 100644 index 0000000000..4a3d1f04f5 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Co-seed/reactions.py @@ -0,0 +1,160 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Co-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc3""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.5402132053859532 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 1, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.500269,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjUx""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.04110619850689545 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 2, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.02356,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjU0""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.13607161937397905 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "111", +) + +entry( + index = 3, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.79,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxMA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.15 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 4, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1Ng==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -1.46 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 5, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1MQ==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.387 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + +entry( + index = 6, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIwNw==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -3.615 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Co", + facet = "211", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Cu-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Cu-seed/dictionary.txt new file mode 100644 index 0000000000..c55911e0c6 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Cu-seed/dictionary.txt @@ -0,0 +1,243 @@ +X +1 X u0 p0 c0 + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} + +CHX +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H3COX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +HCOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +OCH2CH2OX +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {2,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +OCHCH2OX +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 X u0 p0 c0 {1,S} + +OCHCHOX +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py new file mode 100644 index 0000000000..278a2f2a36 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py @@ -0,0 +1,567 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Cu-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE3""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 2.4981024282751605 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 1, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.91665,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI0""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.38834 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 2, + label = "CH2X + X <=> HX + CHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", + longDesc = +""" +equation : CH2* -> CH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.412 eV + +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.808352084743 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 3, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.962 eV + +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.14904066645 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 4, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.88716,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTEw""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.29692 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 5, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.212 eV + +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.31315701955 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 6, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.35397,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc4""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -0.56893 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 7, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.2198,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAzMg==""", + longDesc = +""" +equation : H2COH* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: 0.02776 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 8, + label = "HCOHX + X + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.0631,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTA0Mw==""", + longDesc = +""" +equation : HCOH* -> HCO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: BehrensThe2012 +reactionEnergy: -0.18959 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 9, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI5MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.485 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 10, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyMQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 0.23 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 11, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.215 eV + +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.358847419178 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 12, + label = "OCH2X + OCH2X <=> OCH2CH2OX + X + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.203,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1NQ==""", + longDesc = +""" +equation : 2CH2O* -> OCH2CH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.265 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 13, + label = "CHOX + OCH2X <=> OCHCH2OX + X + X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.374,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1Nw==""", + longDesc = +""" +equation : CH2O* + CHO* -> OCHCH2O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.19 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 14, + label = "CHOX + CHOX <=> OCHCHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(0.564,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MjM1OA==""", + longDesc = +""" +equation : 2CHO* -> OCHCHO* +dft_code : DACAPO +dftFunctional : RPBE +pubId: MontoyaInsights2013 +reactionEnergy: -1.513 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "211", +) + +entry( + index = 15, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.12091,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODQ=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.841445686907 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 16, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.757345,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTI=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.462904163811 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 17, + label = "X + HCOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.652308,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NzA=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0620320937887 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 18, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.74353,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODg=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.16265050872 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 19, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.26379,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDA=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.778376295086 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 20, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.58465,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDY=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.21806605329 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 21, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.34269,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDI=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.900020914371 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 22, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.35735,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk2""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.3050979267572984 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 23, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.06802,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzA5""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.18404549540719017 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + +entry( + index = 24, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.44964,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4MzEy""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.3866660943021998 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Cu", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Ir-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ir-seed/dictionary.txt new file mode 100644 index 0000000000..695e57e19e --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ir-seed/dictionary.txt @@ -0,0 +1,273 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +CH2OX +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CHOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +HCOX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py new file mode 100644 index 0000000000..d726049236 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py @@ -0,0 +1,374 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Ir-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.798054,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc3""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.08546864375239238 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.823245,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTc4""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.04756236966932192 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.621615,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgy""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.01709664033842273 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.503581,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjgz""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.17659072461538017 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02994,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjg0""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3478546847763937 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTY5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.8814068303618114 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 6, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI0OA==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.287 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 7, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(2.44,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMzMA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.98 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "211", +) + +entry( + index = 8, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.262 eV + +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.301264386871 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 9, + label = "CH2OX <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.351287,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODA=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.316192416656 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 10, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.839979,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDg=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.266212585448 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 11, + label = "X + CHOHX + X <=> HX + HCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.240653,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjY=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.0763999772098 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 12, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.30849,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODQ=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.56748445546 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 13, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.253066,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTY=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.685817585196 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 14, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.752948,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE0""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.013588685396825895 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 15, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.661663,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDE4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.02224646374816075 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + +entry( + index = 16, + label = "X + CH3CX + X <=> HX + CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.08946,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDIx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.30936269916128367 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ir", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Ni-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ni-seed/dictionary.txt new file mode 100644 index 0000000000..8ee9e9eb95 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ni-seed/dictionary.txt @@ -0,0 +1,180 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH3CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + diff --git a/input/kinetics/libraries/Surface/cathub/Ni-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ni-seed/reactions.py new file mode 100644 index 0000000000..c5854f09d6 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ni-seed/reactions.py @@ -0,0 +1,265 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Ni-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.593841,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcx""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.10424327419605106 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.821482,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTcy""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.13887629087548703 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.890804,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcx""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.014683943009003997 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.800034,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcy""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.10177152807591483 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.07075,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjcz""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.3029850176535547 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQx""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: -0.1855541625409387 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 6, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.584182,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDk3""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.10619617166230455 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 7, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.02758,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTAw""", + longDesc = +""" +equation : CH3CH* -> CH2CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.14582764927763492 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "111", +) + +entry( + index = 8, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(2.18,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMyNA==""", + longDesc = +""" +equation : CO* -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.48 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 9, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI3Mg==""", + longDesc = +""" +equation : NO* -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -0.91 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 10, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI1NQ==""", + longDesc = +""" +equation : CO(g) -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -1.207 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + +entry( + index = 11, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIxMw==""", + longDesc = +""" +equation : NO(g) -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -3.145 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ni", + facet = "211", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Pd-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pd-seed/dictionary.txt new file mode 100644 index 0000000000..9b4278298c --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pd-seed/dictionary.txt @@ -0,0 +1,319 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +HCOX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H3COX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CHOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CH3CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py new file mode 100644 index 0000000000..5606fc2fce --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py @@ -0,0 +1,561 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Pd-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.958837,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU5""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.03095308519550599 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.901739,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTYw""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.05346302219550125 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.05558,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM4""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.18439372497959994 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.977892,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjM5""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.10442232500645332 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.37933,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjQw""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.48558306336053647 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTkz""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: 1.1274242823128588 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 6, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.325 eV + +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.285073612758 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 7, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.525 eV + +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.278231514079 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 8, + label = "HCOX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.12419,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc1""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.93555 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 9, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.68363,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyOQ==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.14124 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 10, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4MQ==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.725 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 11, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwNw==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.213 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 12, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2.77,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM0MQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: 1.03 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 13, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(3.41,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM1NQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 1.93 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "211", +) + +entry( + index = 14, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.542 eV + +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.219558597761 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 15, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.278261,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2Nzk=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.669513815839 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 16, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.829756,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDc=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.00665291154291 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 17, + label = "X + CHOHX + X <=> HX + HCOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.745581,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3NjU=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.336259860749 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 18, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.26603,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODM=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.310304961371 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 19, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.31418,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTU=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.591018902109 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 20, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.63932,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDE=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0922442823648 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 21, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.772732,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzc=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0327335274633 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 22, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.813907,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTY2""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.11240853095659986 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 23, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02958,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcw""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.13087431289022788 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + +entry( + index = 24, + label = "X + CH3CX + X <=> HX + CH2CX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.53876,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTcz""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.5836934612016194 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pd", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Pt-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pt-seed/dictionary.txt new file mode 100644 index 0000000000..429362ea8d --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pt-seed/dictionary.txt @@ -0,0 +1,305 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H3COX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CHOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Pt-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Pt-seed/reactions.py new file mode 100644 index 0000000000..98eccf2d7b --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Pt-seed/reactions.py @@ -0,0 +1,528 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Pt-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.928949,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQz""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.015925870626233518 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.940369,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTQ0""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.000991310749668628 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.81539,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkx""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.053789014607900754 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.723477,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTky""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: -0.15132481866749004 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.25283,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTkz""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangTheory-aided2020, +reactionEnergy: 0.4435420195222832 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDg5""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N*, +dft_code : Quantum Espresso, +dftFunctional : BEEF-vdW, +pubId: WangAchieving2021, +reactionEnergy: 1.179013939021388 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 6, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.58007,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIz""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.17734 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 7, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.76984,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA5""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: -0.13408 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 8, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.06213,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTc0""", + longDesc = +""" +equation : HCO* -> CO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -1.18766 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 9, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.61268,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyNw==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: Studt et al submitted, +reactionEnergy: -0.30927 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 10, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4Nw==""", + longDesc = +""" +equation : NO(g) -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: -0.925 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 11, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI4OA==""", + longDesc = +""" +equation : CO(g) -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 0.423 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 12, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(2.55,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMzMw==""", + longDesc = +""" +equation : NO* -> N* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: FalsigOn2014, +reactionEnergy: 0.46 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 13, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(3,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTM0OQ==""", + longDesc = +""" +equation : CO* -> C* + O*, +dft_code : DACAPO, +dftFunctional : RPBE, +pubId: WangUniversal2011, +reactionEnergy: 2.25 eV +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "211", +) + +entry( + index = 14, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.447366,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODE=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.33658789398 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 15, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.873173,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MDk=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.540320350177 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 16, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.340305,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njc=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.192318232585 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 17, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.80655,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODU=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: 0.328953195669 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 18, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.275777,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTc=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.832361438108 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 19, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.7029,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDM=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.266156325917 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 20, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.380957,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4Mzk=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: SchumannSelectivity2018, +reactionEnergy: -0.131400853192 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 21, + label = "H2 + CH2CH2X <=> HX + CH2CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.84383,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzE1""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.6252559946442489 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 22, + label = "X + CH2CH3X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.952032,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI0""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.04431183577980846 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 23, + label = "CHCH3X + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.28368,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI3""", + longDesc = +""" +equation : CH3CH* -> CH2CH2*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.2789184654975543 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 24, + label = "X + CHCH3X + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.937689,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzI4""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: -0.0009851201612036675 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + +entry( + index = 25, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.67885,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzMx""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H*, +dft_code : Quantum ESPRESSO 5.1, +dftFunctional : BEEF-vdW, +pubId: HansenFirst2018, +reactionEnergy: 0.510427419183543 eV +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Pt", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Rh-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Rh-seed/dictionary.txt new file mode 100644 index 0000000000..4485fc11c2 --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Rh-seed/dictionary.txt @@ -0,0 +1,324 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +CHX +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} + +CH2CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +H3COX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +OHX +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} + +CHOX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} + +CH3CHOHX +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} + +CH3CHOX +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} + +CHOHX +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} + +CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +CH2COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} + +CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + diff --git a/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py new file mode 100644 index 0000000000..ef3a7a2ece --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py @@ -0,0 +1,654 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Rh-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.700106,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU1""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.005596157134277746 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.684996,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTU2""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.004073408083058894 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.674647,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI2""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.10377891184180044 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.605486,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI3""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.07203751284396276 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.983203,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjI4""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.3325148113653995 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAx""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -0.9159455611079466 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 6, + label = "X + CHX <=> CX + HX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", + longDesc = +""" +equation : CH* + * -> C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: YangIntrinsic2016 +reactionEnergy: 0.459500019555 eV + +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.424 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 7, + label = "CH2CH2X <=> HX + CCH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(1.08661,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODIy""", + longDesc = +""" +equation : CH2CH2* -> CCH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.00534 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 8, + label = "CH3X + X <=> HX + CH2X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", + longDesc = +""" +equation : CH3* -> CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.17 eV + +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.179012545617 eV + + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 9, + label = "CH2CH3X + X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.35294,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTA4""", + longDesc = +""" +equation : CH2CH3* -> CH2CH2* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -0.26608 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 10, + label = "CH4 + X + X <=> HX + CH3X", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", + longDesc = +""" +equation : CH4(g) -> CH3* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.52 eV + +equation : CH4(g) + 2.0* -> CH3* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.303046392452 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 11, + label = "OCHX <=> HX + COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(-0.00361,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246OTcz""", + longDesc = +""" +equation : HCO* -> CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -1.16342 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 12, + label = "H3COX + X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.67499,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTAyOA==""", + longDesc = +""" +equation : H3CO* -> H2CO* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: Studt et al submitted +reactionEnergy: -0.04646 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 13, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIyNA==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -2.845 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 14, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI0Mw==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.177 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 15, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(1.5,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMwMg==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -0.83 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 16, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxOQ==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.69 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "211", +) + +entry( + index = 17, + label = "H2O + X + X <=> HX + OHX", + degeneracy = 1.0, + duplicate = True, + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K'))]), + shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", + longDesc = +""" +equation : H2O(g) -> OH* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.111 eV + +equation : H2O(g) + 2.0* -> OH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.11905627232 eV + + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 18, + label = "OCH2X <=> HX + CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.144257,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI2ODI=""", + longDesc = +""" +equation : CH2O* + * -> CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.479880530562 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 19, + label = "X + CH3CHOHX + X <=> HX + CH3CHOX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.831919,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3MTA=""", + longDesc = +""" +equation : CH3CHOH* + * -> CH3CHO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.104949686211 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 20, + label = "X + CHOHX + X <=> HX + OCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.578261,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3Njg=""", + longDesc = +""" +equation : CHOH* + * -> HCO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.379400858597 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 21, + label = "X + CH3COX + X <=> HX + CH2COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.06646,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODY=""", + longDesc = +""" +equation : CH3CO* + * -> CH2CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.565513398789 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 22, + label = "CH3CHOX <=> HX + CH3COX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'s^-1'), n=0, Ea=(0.223758,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTg=""", + longDesc = +""" +equation : CH3CHO* + * -> CH3CO* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: -0.586442627391 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 23, + label = "HX + OCH3X <=> OHX + CH3X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(1.54346,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDQ=""", + longDesc = +""" +equation : CH3O* + H* -> CH3* + OH* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.0151746329211 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 24, + label = "X + OCH3X + X <=> HX + OCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.82826,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246ODI4NDA=""", + longDesc = +""" +equation : CH3O* + * -> CH2O* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.245331725106 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 25, + label = "X + CH2CH3X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.744122,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE1""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.049086685554357246 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 26, + label = "CHCH3X + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.05531,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE4""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.08317363925743848 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 27, + label = "X + CHCH3X + X <=> HX + CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.731431,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODE5""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.12454256368800998 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + +entry( + index = 28, + label = "X + CCH3X + X <=> HX + CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(1.02792,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODIy""", + longDesc = +""" +equation : CH3C* + * -> CH2C* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.29585857308120467 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Rh", + facet = "111", +) + diff --git a/input/kinetics/libraries/Surface/cathub/Ru-seed/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ru-seed/dictionary.txt new file mode 100644 index 0000000000..e6c21a3dac --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ru-seed/dictionary.txt @@ -0,0 +1,193 @@ +X +1 X u0 p0 c0 + +CH3CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,S} + +HX +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} + +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} + +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} + +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + +CH3CHCHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} + +CH3CCH3X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CCH2X +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} +10 X u0 p0 c0 {3,D} + +CH3CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {3,T} + +CH3CHCX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} +9 X u0 p0 c0 {3,T} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +NX +1 N u0 p1 c0 {2,T} +2 X u0 p0 c0 {1,T} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} + +CH3CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} + +CH3CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +CX +1 C u0 p0 c0 {2,Q} +2 X u0 p0 c0 {1,Q} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + diff --git a/input/kinetics/libraries/Surface/cathub/Ru-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ru-seed/reactions.py new file mode 100644 index 0000000000..5e5708eead --- /dev/null +++ b/input/kinetics/libraries/Surface/cathub/Ru-seed/reactions.py @@ -0,0 +1,306 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Surface/cathub/Ru-seed" +shortDesc = "" +longDesc = """ +Training reactions removed using kinetics_library_to_training notebook +""" +autoGenerated=False +entry( + index = 0, + label = "X + CH3CH2CH2X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.670956,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY3""", + longDesc = +""" +equation : CH3CH2CH2* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3580729676177725 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 1, + label = "X + CH3CHCH3X + X <=> HX + CH3CHCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.730552,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNTY4""", + longDesc = +""" +equation : CH3CHCH3* + * -> CH3CHCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.4335042842430994 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 2, + label = "X + CH3CH2CHX + X <=> HX + CH3CHCHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.978038,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYw""", + longDesc = +""" +equation : CH3CH2CH* + * -> CH3CHCH* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.07723842468112707 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 3, + label = "X + CH3CCH3X + X <=> HX + CH3CCH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.604233,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYx""", + longDesc = +""" +equation : CH3CCH3* + * -> CH3CCH2* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: -0.3704346911399625 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 4, + label = "X + CH3CH2CX + X <=> HX + CH3CHCX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.786158,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMyNjYy""", + longDesc = +""" +equation : CH3CH2C* + * -> CH3CHC* + H* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangTheory-aided2020 +reactionEnergy: 0.14182056253775954 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "111", +) + +entry( + index = 5, + label = "X + X + N2 <=> NX + NX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA1""", + longDesc = +""" +equation : N2(g) + 2.0* -> 2.0N* +dft_code : Quantum Espresso +dftFunctional : BEEF-vdW +pubId: WangAchieving2021 +reactionEnergy: -2.2666972180013545 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 6, + label = "H2 + CH2CH2X <=> HX + CH3CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(6.20932e+12,'m^3/(mol*s)'), n=0, Ea=(1.31298,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODUw""", + longDesc = +""" +equation : CH2CH2* + H2(g) + * -> CH3CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.6562388776510488 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 7, + label = "X + CH3CH2X + X <=> HX + CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.507428,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODU5""", + longDesc = +""" +equation : CH3CH2* + * -> CH2CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.22482413685065694 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 8, + label = "CH3CHX + X <=> CH2CH2X", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^2/(mol*s)'), n=0, Ea=(2.10553,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYy""", + longDesc = +""" +equation : CH3CH* -> CH2CH2* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: 0.04212696563627105 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 9, + label = "X + CH3CHX + X <=> HX + CH2CHX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(1.00714e+22,'m^4/(mol^2*s)'), n=0, Ea=(0.473332,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODYz""", + longDesc = +""" +equation : CH3CH* + * -> CH2CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: HansenFirst2018 +reactionEnergy: -0.18884340676595457 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=(2.483e-5 mol/m^2)^2 (Pt111 site density) +""", + metal = "Ru", + facet = "001", +) + +entry( + index = 10, + label = "COX + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(7.83289e+16,'m^2/(mol*s)'), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTMxNA==""", + longDesc = +""" +equation : CO* -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.19 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [C]=O from Thermo library: DFT_QCI_thermo + radical(CdCdJ2_triplet) and S298=55.33 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 11, + label = "CO + X + X <=> CX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIzMQ==""", + longDesc = +""" +equation : CO(g) -> C* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: -1.767 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 12, + label = "NO + X + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTIwMg==""", + longDesc = +""" +equation : NO(g) -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -3.985 eV + +Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "211", +) + +entry( + index = 13, + label = "NOX + X <=> NX + OX", + degeneracy = 1.0, + kinetics = SurfaceArrhenius(A=(2.8541e+16,'m^2/(mol*s)'), n=0, Ea=(0.61,'eV/molecule'), T0=(1,'K')), + shortDesc = """cathub_id:UmVhY3Rpb246MTI2NQ==""", + longDesc = +""" +equation : NO* -> N* + O* +dft_code : DACAPO +dftFunctional : RPBE +pubId: FalsigOn2014 +reactionEnergy: -1.02 eV + +A factor estimation: +A factor estimate for dissociation +A factor estimated from gas-phase smiles [N]=O from Thermo library: primaryThermoLibrary and S298=49.02 cal/mol/K +A/=2.483e-5 mol/m^2 (Pt111 site density) +""", + metal = "Ru", + facet = "110", +) + From 12b6e1c466ecb341c5d9a90514022cd80e1615ef Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 21 Jul 2021 18:07:23 -0400 Subject: [PATCH 07/11] added Surface_Bidentate_Dissocation autotree and rules --- .../Surface_Bidentate_Dissociation/groups.py | 495 +++++++++++++++- .../Surface_Bidentate_Dissociation/rules.py | 534 +++++++++++++++++- 2 files changed, 992 insertions(+), 37 deletions(-) diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/groups.py b/input/kinetics/families/Surface_Bidentate_Dissociation/groups.py index 1e89f93285..8f3f750051 100644 --- a/input/kinetics/families/Surface_Bidentate_Dissociation/groups.py +++ b/input/kinetics/families/Surface_Bidentate_Dissociation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Bidentate_Dissociation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ A bidentate species with a single bond dissociates. The reverse reaction is when two adsorbates, each with double-bonds or higher to the surface, come together and form a single bond between them (thereby reducing the bond orders to the surface). *1--*2 *1 + *2 @@ -15,9 +15,16 @@ so k should be in (1/s) """ -template(reactants=["Combined"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) +template(reactants=["Root"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) reverse = "Surface_Bidentate_Association" +reversible = True + +reactantNum = 1 + +productNum = 2 + +autoGenerated = True recipe(actions=[ ['BREAK_BOND', '*1', 1, '*2'], @@ -26,22 +33,492 @@ ]) entry( - index = 1, - label = "Combined", - group = + index = 0, + label = "Root", + group = """ -1 *1 R!H u0 {2,[S]} {3,[S,D,T]} -2 *2 R!H u0 {1,[S]} {4,[S,D,T]} +1 *1 R!H u0 {2,S} {3,[S,D,T]} +2 *2 R!H u0 {1,S} {4,[S,D,T]} 3 *3 Xo u0 {1,[S,D,T]} 4 *4 Xo u0 {2,[S,D,T]} """, kinetics = None, ) +entry( + index = 1, + label = "Root_1R!H->C", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} +2 *2 C u0 {1,S} {4,[S,D,T]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xo u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 2, + label = "Root_1R!H->C_Ext-2R!H-R", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,S} {5,D} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,S} +5 O u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 3, + label = "Root_1R!H->C_Sp-4Xo-2R!H", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,S} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} +2 *2 C u0 {1,S} {4,[D,T]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xo u0 {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,[D,T]} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 6, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, + facet = "211", +) + +entry( + index = 8, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 9, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "211", +) + +entry( + index = 11, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 12, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,[D,T]} +2 *2 C u0 {1,S} {4,[D,T]} +3 *3 Xo u0 {1,[D,T]} +4 *4 Xo u0 {2,[D,T]} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H", + group = +""" +1 *1 C u0 {2,S} {3,[D,T]} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,[D,T]} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "211", +) + +entry( + index = 17, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 18, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,T} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,T} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "001", +) + +entry( + index = 20, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,T} +4 *4 Xo u0 {2,T} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 21, + label = "Root_N-1R!H->C", + group = +""" +1 *1 [N,P,Si,F,I,Br,Cl,O,S] u0 {2,S} {3,[S,D,T]} +2 *2 C u0 {1,S} {4,[S,D,T]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xo u0 {2,[S,D,T]} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H", + group = +""" +1 *1 N u0 {2,S} {3,[S,D,T]} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,T} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,T} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H", + group = +""" +1 *1 [N,P,Si,F,I,Br,Cl,O,S] u0 {2,S} {3,[S,D,T]} +2 *2 C u0 {1,S} {4,[S,D]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xo u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi", + group = +""" +1 *1 [N,P,Si,F,I,Br,Cl,O,S] u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,[S,D]} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,[S,D]} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H", + group = +""" +1 *1 [N,P,Si,F,I,Br,Cl,O,S] u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,S} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,S} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,S} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H", + group = +""" +1 *1 [N,P,Si,F,I,Br,Cl,O,S] u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {4,D} +3 *3 Xo u0 {1,S} +4 *4 Xo u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 C u0 {1,S} {4,S} +3 *3 Xo u0 {1,D} +4 *4 Xo u0 {2,S} +""", + kinetics = None, +) tree( """ -L1: Combined +L1: Root + L2: Root_1R!H->C + L3: Root_1R!H->C_Ext-2R!H-R + L3: Root_1R!H->C_Sp-4Xo-2R!H + L3: Root_1R!H->C_N-Sp-4Xo-2R!H + L4: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C + L5: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211 + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111 + L5: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211 + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111 + L4: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C + L5: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H + L5: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C + L7: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211 + L7: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111 + L6: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C + L7: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001 + L7: Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111 + L2: Root_N-1R!H->C + L3: Root_N-1R!H->C_Sp-4Xo#2R!H + L4: Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi + L4: Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi + L3: Root_N-1R!H->C_N-Sp-4Xo#2R!H + L4: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi + L5: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H + L6: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N + L6: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N + L5: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H + L6: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N + L6: Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N + L4: Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi """ ) diff --git a/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py b/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py index 734b9416c4..536f4901bd 100644 --- a/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Bidentate_Dissociation/rules.py @@ -2,39 +2,517 @@ # encoding: utf-8 name = "Surface_Bidentate_Dissociation/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ entry( index = 1, - label = "Combined", - kinetics = SurfaceArrheniusBEP( - A = (8.96e10, '1/s'), - n = 0.422, - alpha = 0, - E0 = (0.0, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -Pre-exponential value, n and E0 are from R42 in Table 1 of "A Catalytic Reaction Mechanism for Methane -Partial Oxidation at Short ContactTimes, Reforming, and Combustion, and -for Oxygenate Decomposition and Oxidation on Platinum" -Authors: A.B. Mhadeshwar and D.G. Vlachos -doi:10.1021/ie070322c - -The reaction is - HCOO** -> CO2* + H* -They report a nonlinear dependence of the activation energy on specific coverage (of H*) -and temperature, but don't say what this dependence is. -Note that this reaction is not actually an example of this reaction family! -It the dissociation of a bidentate adsorbate, but the H* that ends up adsorbed was not -one of the initial adatoms. -However, in the absence of better data, it is currently our best estimate. (KB, CFG, RHW, 2020-11-30). + label = "Root", + kinetics = SurfaceArrheniusBM(A=(2.07437e-80,'s^-1'), n=27.3342, w0=(324318,'J/mol'), E0=(28294.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5080993266790987, var=129.51285366221362, Tref=1000.0, N=82, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 82 training reactions at node Root + Total Standard Deviation in ln(k): 26.60382406803188"""), + rank = 11, + shortDesc = """BM rule fitted to 82 training reactions at node Root +Total Standard Deviation in ln(k): 26.60382406803188""", + longDesc = +""" +BM rule fitted to 82 training reactions at node Root +Total Standard Deviation in ln(k): 26.60382406803188 +""", +) + +entry( + index = 2, + label = "Root_1R!H->C", + kinetics = SurfaceArrheniusBM(A=(7.18564e-73,'s^-1'), n=25.1106, w0=(332214,'J/mol'), E0=(20579.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.3747139571607914, var=123.74260957549355, Tref=1000.0, N=51, data_mean=0.0, correlation='Root_1R!H->C',), comment="""BM rule fitted to 51 training reactions at node Root_1R!H->C + Total Standard Deviation in ln(k): 25.75465910816819"""), + rank = 11, + shortDesc = """BM rule fitted to 51 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 25.75465910816819""", + longDesc = +""" +BM rule fitted to 51 training reactions at node Root_1R!H->C +Total Standard Deviation in ln(k): 25.75465910816819 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.29961e-97,'s^-1'), n=32.4504, w0=(311326,'J/mol'), E0=(20832.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.8287949710907843, var=131.52999042498047, Tref=1000.0, N=31, data_mean=0.0, correlation='Root_N-1R!H->C',), comment="""BM rule fitted to 31 training reactions at node Root_N-1R!H->C + Total Standard Deviation in ln(k): 27.58657221877186"""), + rank = 11, + shortDesc = """BM rule fitted to 31 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 27.58657221877186""", + longDesc = +""" +BM rule fitted to 31 training reactions at node Root_N-1R!H->C +Total Standard Deviation in ln(k): 27.58657221877186 +""", +) + +entry( + index = 4, + label = "Root_1R!H->C_Ext-2R!H-R", + kinetics = SurfaceArrheniusBM(A=(5.55893e-44,'s^-1'), n=16.5591, w0=(375807,'J/mol'), E0=(37580.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9143142678145597, var=178.60913811183366, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_Ext-2R!H-R',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_Ext-2R!H-R + Total Standard Deviation in ln(k): 29.08949980947839"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 29.08949980947839""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_Ext-2R!H-R +Total Standard Deviation in ln(k): 29.08949980947839 +""", +) + +entry( + index = 5, + label = "Root_1R!H->C_Sp-4Xo-2R!H", + kinetics = SurfaceArrheniusBM(A=(1.32257e+22,'s^-1'), n=-2.71859, w0=(462559,'J/mol'), E0=(153917,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.11133592438187004, var=26.127255828712883, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_Sp-4Xo-2R!H',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_Sp-4Xo-2R!H + Total Standard Deviation in ln(k): 10.526907255216901"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 10.526907255216901""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 10.526907255216901 +""", +) + +entry( + index = 6, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H", + kinetics = SurfaceArrheniusBM(A=(9.92408e-85,'s^-1'), n=28.6035, w0=(301321,'J/mol'), E0=(10582.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.658780425308337, var=113.22678615795161, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H',), comment="""BM rule fitted to 38 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H + Total Standard Deviation in ln(k): 25.49979023992207"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 25.49979023992207""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 25.49979023992207 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H", + kinetics = SurfaceArrheniusBM(A=(0.0153832,'s^-1'), n=4.29114, w0=(229275,'J/mol'), E0=(315571,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07907896677732504, var=467.21732358060075, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->C_Sp-4Xo#2R!H',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H + Total Standard Deviation in ln(k): 43.53146150197257"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H +Total Standard Deviation in ln(k): 43.53146150197257""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H +Total Standard Deviation in ln(k): 43.53146150197257 +""", +) + +entry( + index = 8, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H", + kinetics = SurfaceArrheniusBM(A=(1.0119e-91,'s^-1'), n=30.6708, w0=(339865,'J/mol'), E0=(-9243.46,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.7438888235711683, var=44.34844854732982, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H + Total Standard Deviation in ln(k): 17.732089448099316"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H +Total Standard Deviation in ln(k): 17.732089448099316""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H +Total Standard Deviation in ln(k): 17.732089448099316 +""", +) + +entry( + index = 9, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(2.9772e-88,'s^-1'), n=29.6509, w0=(353165,'J/mol'), E0=(24419.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.045329884061335, var=154.7912430649373, Tref=1000.0, N=15, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C',), comment="""BM rule fitted to 15 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C + Total Standard Deviation in ln(k): 30.08095712150698"""), + rank = 11, + shortDesc = """BM rule fitted to 15 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C +Total Standard Deviation in ln(k): 30.08095712150698""", + longDesc = """ +BM rule fitted to 15 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C +Total Standard Deviation in ln(k): 30.08095712150698 +""", ) +entry( + index = 10, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(1.22872e-86,'s^-1'), n=29.1686, w0=(267509,'J/mol'), E0=(-29746.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.244909746502856, var=123.64249151965932, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C',), comment="""BM rule fitted to 23 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C + Total Standard Deviation in ln(k): 27.93205734286632"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 27.93205734286632""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 27.93205734286632 +""", +) +entry( + index = 11, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi", + kinetics = SurfaceArrheniusBM(A=(1.16414e-92,'s^-1'), n=30.8804, w0=(252596,'J/mol'), E0=(-44511,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.5438074951974166, var=187.2955383899766, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi + Total Standard Deviation in ln(k): 36.340033326604036"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 36.340033326604036""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 36.340033326604036 +""", +) + +entry( + index = 12, + label = "Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi", + kinetics = SurfaceArrheniusBM(A=(4.87445e+198,'s^-1'), n=-54.9907, w0=(205954,'J/mol'), E0=(933666,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=9.133000233291183, var=298.9189470332864, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi + Total Standard Deviation in ln(k): 57.60764801069082"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 57.60764801069082""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 57.60764801069082 +""", +) + +entry( + index = 13, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi", + kinetics = SurfaceArrheniusBM(A=(4.49896e-89,'s^-1'), n=29.8821, w0=(344133,'J/mol'), E0=(-9148.81,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6702478164200514, var=50.72095578478135, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi',), comment="""BM rule fitted to 19 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi + Total Standard Deviation in ln(k): 18.47405439075857"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 18.47405439075857""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 18.47405439075857 +""", +) + +entry( + index = 14, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi", + kinetics = SurfaceArrheniusBM(A=(6.96061e-100,'s^-1'), n=33.1073, w0=(319595,'J/mol'), E0=(-4081.87,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2443722257418027, var=67.04182921438466, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi + Total Standard Deviation in ln(k): 17.028585941164078"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 17.028585941164078""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_N-Sp-3Xo-1BrClFINOPSSi +Total Standard Deviation in ln(k): 17.028585941164078 +""", +) + +entry( + index = 15, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H", + kinetics = SurfaceArrheniusBM(A=(1.91296e-72,'s^-1'), n=25.0084, w0=(374444,'J/mol'), E0=(-21179.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.579197551449248, var=200.6143231476045, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H + Total Standard Deviation in ln(k): 37.387702691636036"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 37.387702691636036""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 37.387702691636036 +""", +) + +entry( + index = 16, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H", + kinetics = SurfaceArrheniusBM(A=(1.39491e+84,'s^-1'), n=-21.0841, w0=(334545,'J/mol'), E0=(470710,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.2686185908882586, var=48.82090495536609, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H',), comment="""BM rule fitted to 8 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H + Total Standard Deviation in ln(k): 17.19496038201663"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 17.19496038201663""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 17.19496038201663 +""", +) + +entry( + index = 17, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H", + kinetics = SurfaceArrheniusBM(A=(3.93878e+14,'s^-1'), n=-0.519369, w0=(307625,'J/mol'), E0=(194870,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.025128848229138637, var=21.42083667008411, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H + Total Standard Deviation in ln(k): 9.341582950587945"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 9.341582950587945""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 9.341582950587945 +""", +) + +entry( + index = 18, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H", + kinetics = SurfaceArrheniusBM(A=(8.53211e-86,'s^-1'), n=28.9129, w0=(253351,'J/mol'), E0=(25335.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.596426755980361, var=144.2566073130645, Tref=1000.0, N=17, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H',), comment="""BM rule fitted to 17 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H + Total Standard Deviation in ln(k): 28.089368460683513"""), + rank = 11, + shortDesc = """BM rule fitted to 17 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 28.089368460683513""", + longDesc = +""" +BM rule fitted to 17 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H +Total Standard Deviation in ln(k): 28.089368460683513 +""", +) + +entry( + index = 19, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H", + kinetics = SurfaceArrheniusBM(A=(1.29274e-76,'s^-1'), n=26.23, w0=(382009,'J/mol'), E0=(23637.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8785728740557036, var=34.68732044701335, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H + Total Standard Deviation in ln(k): 14.014545720355073"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 14.014545720355073""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 14.014545720355073 +""", +) + +entry( + index = 20, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H", + kinetics = SurfaceArrheniusBM(A=(2.33482e-102,'s^-1'), n=33.8453, w0=(310044,'J/mol'), E0=(-21864,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.123399954750533, var=79.78340712107436, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H + Total Standard Deviation in ln(k): 23.24178180187642"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 23.24178180187642""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H +Total Standard Deviation in ln(k): 23.24178180187642 +""", +) + +entry( + index = 21, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(1.66572e-96,'s^-1'), n=32.1169, w0=(359303,'J/mol'), E0=(-111606,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=5.719710184306593, var=404.72697562530703, Tref=1000.0, N=3, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211',), comment="""BM rule fitted to 3 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211 + Total Standard Deviation in ln(k): 54.70204520318786"""), + rank = 11, + shortDesc = """BM rule fitted to 3 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211 +Total Standard Deviation in ln(k): 54.70204520318786""", + longDesc = +""" +BM rule fitted to 3 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet211 +Total Standard Deviation in ln(k): 54.70204520318786 +""", +) + +entry( + index = 22, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(1.36582e+14,'s^-1'), n=-0.37593, w0=(385800,'J/mol'), E0=(145230,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.004466518921338301, var=12.07865131720345, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111 + Total Standard Deviation in ln(k): 6.978549693105444"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111 +Total Standard Deviation in ln(k): 6.978549693105444""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_Sp-4Xo=2R!H_facet111 +Total Standard Deviation in ln(k): 6.978549693105444 +""", +) + +entry( + index = 23, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(6.20932e+12,'s^-1'), n=0, w0=(370000,'J/mol'), E0=(37000,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 24, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(7.50481e+63,'s^-1'), n=-15.0954, w0=(329480,'J/mol'), E0=(439593,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9410051857306686, var=35.1364401218806, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111 + Total Standard Deviation in ln(k): 14.247602005266849"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111 +Total Standard Deviation in ln(k): 14.247602005266849""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_Sp-3Xo-1C_N-Sp-4Xo=2R!H_facet111 +Total Standard Deviation in ln(k): 14.247602005266849 +""", +) + +entry( + index = 25, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C", + kinetics = SurfaceArrheniusBM(A=(1.48432e-89,'s^-1'), n=30.0236, w0=(268617,'J/mol'), E0=(26861.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.6577561176061524, var=180.77732243415278, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C',), comment="""BM rule fitted to 10 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C + Total Standard Deviation in ln(k): 31.119572635851654"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C +Total Standard Deviation in ln(k): 31.119572635851654""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C +Total Standard Deviation in ln(k): 31.119572635851654 +""", +) + +entry( + index = 26, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C", + kinetics = SurfaceArrheniusBM(A=(2.00361e-80,'s^-1'), n=27.3261, w0=(231541,'J/mol'), E0=(23154.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5088133856867854, var=163.5517415778455, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C',), comment="""BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C + Total Standard Deviation in ln(k): 29.429013952599565"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C +Total Standard Deviation in ln(k): 29.429013952599565""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C +Total Standard Deviation in ln(k): 29.429013952599565 +""", +) + +entry( + index = 27, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N", + kinetics = SurfaceArrheniusBM(A=(6.38238e-67,'s^-1'), n=23.3724, w0=(366238,'J/mol'), E0=(26750.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3397561716421878, var=27.4284732595876, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 11.352897351578957"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.352897351578957""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 11.352897351578957 +""", +) + +entry( + index = 28, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N", + kinetics = SurfaceArrheniusBM(A=(1.87167e-89,'s^-1'), n=30.0249, w0=(394625,'J/mol'), E0=(-2996.37,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2505612740098409, var=60.12111642236131, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 5 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 16.173827256734366"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 16.173827256734366""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_Sp-4Xo-2R!H_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 16.173827256734366 +""", +) + +entry( + index = 29, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N", + kinetics = SurfaceArrheniusBM(A=(2.44546e-88,'s^-1'), n=29.6933, w0=(293874,'J/mol'), E0=(26899.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.23693079588159865, var=69.74638598650373, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N',), comment="""BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 17.33770852770335"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 17.33770852770335""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 17.33770852770335 +""", +) + +entry( + index = 30, + label = "Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N", + kinetics = SurfaceArrheniusBM(A=(2.8699e-102,'s^-1'), n=33.8118, w0=(320825,'J/mol'), E0=(-48531.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2059042864076641, var=198.90093469082322, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N + Total Standard Deviation in ln(k): 28.790575843246433"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 28.790575843246433""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->C_N-Sp-4Xo#2R!H_Sp-3Xo-1BrClFINOPSSi_N-Sp-4Xo-2R!H_N-1BrClFINOPSSi->N +Total Standard Deviation in ln(k): 28.790575843246433 +""", +) + +entry( + index = 31, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211", + kinetics = SurfaceArrheniusBM(A=(2.372e-111,'s^-1'), n=36.4632, w0=(264151,'J/mol'), E0=(26415.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-2.0133218637202246, var=329.2095267524814, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211',), comment="""BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211 + Total Standard Deviation in ln(k): 41.43277555653176"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211 +Total Standard Deviation in ln(k): 41.43277555653176""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet211 +Total Standard Deviation in ln(k): 41.43277555653176 +""", +) + +entry( + index = 32, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111", + kinetics = SurfaceArrheniusBM(A=(5.04042e-75,'s^-1'), n=25.7305, w0=(271595,'J/mol'), E0=(27159.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.4207122795776777, var=168.47874293732096, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111 + Total Standard Deviation in ln(k): 29.590962182410497"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111 +Total Standard Deviation in ln(k): 29.590962182410497""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_Sp-3Xo=1C_facet111 +Total Standard Deviation in ln(k): 29.590962182410497 +""", +) + +entry( + index = 33, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001", + kinetics = SurfaceArrheniusBM(A=(6.20932e+12,'s^-1'), n=0, w0=(250138,'J/mol'), E0=(25013.8,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet001 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111", + kinetics = SurfaceArrheniusBM(A=(3.31481e-81,'s^-1'), n=27.5569, w0=(228442,'J/mol'), E0=(22844.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.5215596528095472, var=207.83420158526891, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111 + Total Standard Deviation in ln(k): 32.72418909786959"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111 +Total Standard Deviation in ln(k): 32.72418909786959""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_1R!H->C_N-Sp-4Xo-2R!H_N-Sp-3Xo-1C_N-Sp-4Xo=2R!H_N-Sp-3Xo=1C_facet111 +Total Standard Deviation in ln(k): 32.72418909786959 +""", +) From 0c2f19788deb11f57041548b7b0b99975464ec30 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 21 Jul 2021 18:07:39 -0400 Subject: [PATCH 08/11] added Surface_Dissocation autotree and rules --- .../families/Surface_Dissociation/groups.py | 1200 ++++++++++++++-- .../families/Surface_Dissociation/rules.py | 1256 ++++++++++++++++- 2 files changed, 2315 insertions(+), 141 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation/groups.py b/input/kinetics/families/Surface_Dissociation/groups.py index 0e45366245..92998c3196 100644 --- a/input/kinetics/families/Surface_Dissociation/groups.py +++ b/input/kinetics/families/Surface_Dissociation/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Surface bond fission of one species into two distinct adsorbates. Atom *1 is bonded to the surface (*3). The image below shows a single bond, but single, double, and triple are possible. What matters is that the bond between *1 and *2 must be single. # NOTE: we should probably include vdW, too! @@ -17,273 +17,1243 @@ so k should be in (m2/mol/s) """ -template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) +template(reactants=["Root"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) reverse = "Surface_Association" +reversible = True -reactantNum=2 -productNum=2 +reactantNum = 2 + +productNum = 2 + +autoGenerated = True recipe(actions=[ ['FORM_BOND', '*2', 1, '*4'], ['CHANGE_BOND', '*1', 1, '*3'], - ['BREAK_BOND', '*1', 1, '*2'] + ['BREAK_BOND', '*1', 1, '*2'], ]) entry( - index = 1, - label = "Combined", - group = + index = 0, + label = "Root", + group = """ 1 *1 R!H u0 {2,S} {3,[S,D,T]} 2 *2 R u0 {1,S} 3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 1, + label = "Root_Ext-1R!H-R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 R!H ux {1,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 2, - label="VacantSite", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R", + group = """ -1 *4 Xv u0 +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 3, - label = "C", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 R u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H u0 {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "O", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 R u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 5, - label = "C-H", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} {6,D} +6 O u0 {5,D} """, kinetics = None, ) entry( index = 6, - label = "C-O", - group = + label = "Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,[S,D,T]} -2 *2 O u0 {1,S} -3 *3 Xo u0 {1,[S,D,T]} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} {6,S} +6 C u0 {5,S} """, kinetics = None, ) entry( index = 7, - label = "O-H", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H", + group = """ -1 *1 O u0 {2,S} {3,S} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} 2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 R!H u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "O-C", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} -3 *3 Xo u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} +6 C u0 {1,S} """, kinetics = None, ) entry( index = 9, - label = "N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C", + group = """ -1 *1 N u0 {2,S} {3,[S,D,T]} -2 *2 R u0 {1,S} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 10, - label = "N-H2", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H", + group = """ -1 *1 N u0 p1 {2,S} {3,S} {4,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 11, - label = "N-H", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111", + group = """ -1 *1 N u0 p1 {2,S} {3,D} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,D} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "111", ) entry( index = 12, - label = "CH", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001", + group = """ -1 *1 C u0 {2,S} {3,T} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,T} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "001", ) entry( index = 13, - label = "CH2", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H", + group = """ -1 *1 C u0 {2,S} {3,D} {4,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,D} -4 H u0 {1,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, ) entry( index = 14, - label = "CH3", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111", + group = """ -1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 {1,S} -3 *3 Xo u0 {1,S} -4 H u0 {1,S} -5 H u0 {1,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "111", ) entry( index = 15, - label = "C-OH", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001", + group = """ -1 *1 C u0 {2,S} {3,S} -2 *2 O u0 {1,S} {4,S} -3 *3 Xo u0 {1,S} -4 H u0 {2,S} +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 C u0 {1,S} """, kinetics = None, + facet = "001", ) entry( index = 16, - label = "O-C=O", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 C u0 {1,S} {4,D} -3 *3 Xo u0 {1,S} -4 O u0 {2,D} +1 *1 C u0 {2,S} {3,[S,D,T]} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, ) entry( index = 17, - label = "O-N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 N u0 {1,S} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, ) entry( index = 18, - label = "O-N=O", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211", + group = """ -1 *1 O u0 {2,S} {3,S} -2 *2 N u0 {1,S} {4,D} +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} 3 *3 Xo u0 {1,S} -4 O u0 {2,D} +4 *4 Xv u0 +5 O u0 {1,S} """, kinetics = None, + facet = "211", ) entry( index = 19, - label = "N-N", - group = + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,S} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 20, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,D} {5,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +5 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,[S,D,T,B,Q]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,S} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 24, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R", + group = +""" +1 *1 C u0 {2,S} {3,[S,D,T]} {5,D} +2 *2 C u0 {1,S} {6,[B,D,T,Q]} +3 *3 Xo u0 {1,[S,D,T]} +4 *4 Xv u0 +5 O ux {1,D} +6 O u0 {2,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 25, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 26, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 27, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 28, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, + facet = "211", +) + +entry( + index = 29, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, + facet = "111", +) + +entry( + index = 30, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,S} {5,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 31, + label = "Root_Sp-3Xo#1R!H", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 32, + label = "Root_Sp-3Xo#1R!H_2R->O", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 O u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 33, + label = "Root_Sp-3Xo#1R!H_N-2R->O", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 [C,H,N] u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 34, + label = "Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 35, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 [C,H] u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 36, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 37, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 38, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 39, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 40, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 41, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,T} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,T} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 42, + label = "Root_N-Sp-3Xo#1R!H", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 R u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 43, + label = "Root_N-Sp-3Xo#1R!H_2R->C", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 44, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H", + group = +""" +1 *1 R!H u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 45, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 46, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 47, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 48, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 49, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,[S,D,T,B,Q]} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 C u0 {1,S} {5,[B,D,T,Q]} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +5 O u0 {2,[B,D,T,Q]} +""", + kinetics = None, +) + +entry( + index = 52, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 53, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 54, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 C u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 55, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C", + group = +""" +1 *1 R!H u0 {2,S} {3,[S,D]} +2 *2 [N,O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 56, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N", + group = +""" +1 *1 N u0 {2,S} {3,[S,D]} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 57, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 58, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 59, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 60, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1", + group = +""" +1 *1 N u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "1", +) + +entry( + index = 61, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 62, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 63, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111", + group = +""" +1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 64, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step", + group = """ 1 *1 N u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "0001step", +) + +entry( + index = 65, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N", + group = +""" +1 *1 [C,O] u0 {2,S} {3,[S,D]} +2 *2 [N,O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 66, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 67, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO", + group = +""" +1 *1 C u0 {2,S} {3,S} 2 *2 N u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 68, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 N u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 69, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N", + group = +""" +1 *1 [C,O] u0 {2,S} {3,[S,D]} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 70, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 [O,H] u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 71, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 O u0 {1,S} 3 *3 Xo u0 {1,D} +4 *4 Xv u0 """, kinetics = None, ) +entry( + index = 72, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O", + group = +""" +1 *1 C u0 {2,S} {3,[S,D]} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,[S,D]} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 73, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 74, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 75, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 76, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 77, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 78, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111", + group = +""" +1 *1 C u0 {2,S} {3,D} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,D} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) + +entry( + index = 79, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, +) + +entry( + index = 80, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 81, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111", + group = +""" +1 *1 O u0 {2,S} {3,S} +2 *2 H u0 {1,S} +3 *3 Xo u0 {1,S} +4 *4 Xv u0 +""", + kinetics = None, + facet = "111", +) tree( """ -L1: Combined - L2: C - L3: C-H - L4: CH - L4: CH2 - L4: CH3 - L3: C-O - L4: C-OH - L2: O - L3: O-H - L3: O-C - L4: O-C=O - L3: O-N - L4: O-N=O - L2: N - L3: N-H2 - L3: N-H - L3: N-N -L1: VacantSite +L1: Root + L2: Root_Ext-1R!H-R + L3: Root_Ext-1R!H-R_Ext-5R!H-R + L4: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H + L5: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C + L5: Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C + L4: Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H + L3: Root_Ext-1R!H-R_Sp-5R!H-1R!H + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 + L4: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 + L6: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 + L5: Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H + L3: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C + L4: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O + L6: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 + L6: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 + L5: Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O + L2: Root_Sp-3Xo#1R!H + L3: Root_Sp-3Xo#1R!H_2R->O + L3: Root_Sp-3Xo#1R!H_N-2R->O + L4: Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N + L4: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N + L5: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 + L5: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 + L6: Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 + L2: Root_N-Sp-3Xo#1R!H + L3: Root_N-Sp-3Xo#1R!H_2R->C + L4: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H + L5: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 + L5: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C + L6: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R + L7: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C + L7: Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C + L4: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H + L5: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 + L5: Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 + L3: Root_N-Sp-3Xo#1R!H_N-2R->C + L4: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step + L4: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO + L5: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O + L8: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 + L8: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 + L9: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 + L6: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 + L7: Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 """ ) + diff --git a/input/kinetics/families/Surface_Dissociation/rules.py b/input/kinetics/families/Surface_Dissociation/rules.py index 4acd0097e0..7eac1fa1fc 100644 --- a/input/kinetics/families/Surface_Dissociation/rules.py +++ b/input/kinetics/families/Surface_Dissociation/rules.py @@ -2,33 +2,1237 @@ # encoding: utf-8 name = "Surface_Dissociation/rules" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ + """ entry( index = 1, - label = "Combined;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (1.0e17, 'm^2/(mol*s)'), - n = 0, - alpha = 0.84, - E0 = (44.25, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -"Arrhenius preexponential values for surface recombination...reactions -are, in the SI system,... 10^13 - 10^14 m2/mol/s ...for bimolecular reactions" -from page 54 of "Silicon epitaxy" -Author: Danilo Crippa; Daniel L Rode; Maurizio Masi -Publisher: San Diego : Academic Press, 2001. -Series: Semiconductors and semimetals, v. 72. - -E0 and alpha are taken from: -"Universal Brønsted-Evans-Polanyi Relations for C–C, C–O, C–N, N–O, N–N, and O–O Dissociation Reactions" by Wang, ..., Norskov/ Catal. Lett (2011) 141:370-373. -DOI 10.1007/s10562-010-0477-y -(actual value for E0 was 1.92 eV.) - """ + label = "Root", + kinetics = SurfaceArrheniusBM(A=(1.57514e+135,'m^2/(mol*s)'), n=-34.9301, w0=(407981,'J/mol'), E0=(342774,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.8969500736876843, var=69.96954491172329, Tref=1000.0, N=272, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 272 training reactions at node Root + Total Standard Deviation in ln(k): 21.535374151501507"""), + rank = 11, + shortDesc = """BM rule fitted to 272 training reactions at node Root +Total Standard Deviation in ln(k): 21.535374151501507""", + longDesc = +""" +BM rule fitted to 272 training reactions at node Root +Total Standard Deviation in ln(k): 21.535374151501507 +""", +) + +entry( + index = 2, + label = "Root_Ext-1R!H-R", + kinetics = SurfaceArrheniusBM(A=(2.40471e+167,'m^2/(mol*s)'), n=-44.3921, w0=(449993,'J/mol'), E0=(369632,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.394859162274529, var=51.35873363130022, Tref=1000.0, N=135, data_mean=0.0, correlation='Root_Ext-1R!H-R',), comment="""BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R + Total Standard Deviation in ln(k): 20.384169600096914"""), + rank = 11, + shortDesc = """BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 20.384169600096914""", + longDesc = +""" +BM rule fitted to 135 training reactions at node Root_Ext-1R!H-R +Total Standard Deviation in ln(k): 20.384169600096914 +""", +) + +entry( + index = 3, + label = "Root_Sp-3Xo#1R!H", + kinetics = SurfaceArrheniusBM(A=(5.18239e+42,'m^2/(mol*s)'), n=-7.66453, w0=(298401,'J/mol'), E0=(182126,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3881559238449434, var=37.35129885231663, Tref=1000.0, N=26, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H',), comment="""BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H + Total Standard Deviation in ln(k): 13.227346699325741"""), + rank = 11, + shortDesc = """BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 13.227346699325741""", + longDesc = +""" +BM rule fitted to 26 training reactions at node Root_Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 13.227346699325741 +""", +) + +entry( + index = 4, + label = "Root_N-Sp-3Xo#1R!H", + kinetics = SurfaceArrheniusBM(A=(4.67728e+12,'m^2/(mol*s)'), n=1.22753, w0=(382552,'J/mol'), E0=(130841,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.07209702000199963, var=38.69812887774173, Tref=1000.0, N=111, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H',), comment="""BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H + Total Standard Deviation in ln(k): 12.652168205689994"""), + rank = 11, + shortDesc = """BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 12.652168205689994""", + longDesc = +""" +BM rule fitted to 111 training reactions at node Root_N-Sp-3Xo#1R!H +Total Standard Deviation in ln(k): 12.652168205689994 +""", +) + +entry( + index = 5, + label = "Root_Ext-1R!H-R_Ext-5R!H-R", + kinetics = SurfaceArrheniusBM(A=(1.18323e+106,'m^2/(mol*s)'), n=-26.186, w0=(467913,'J/mol'), E0=(211036,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.3893825934822164, var=32.08301811604532, Tref=1000.0, N=24, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 14.846106065470398"""), + rank = 11, + shortDesc = """BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 14.846106065470398""", + longDesc = +""" +BM rule fitted to 24 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 14.846106065470398 +""", +) + +entry( + index = 6, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H", + kinetics = SurfaceArrheniusBM(A=(5.14497e+199,'m^2/(mol*s)'), n=-53.9805, w0=(449528,'J/mol'), E0=(442139,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=2.891164473329081, var=47.141973551936914, Tref=1000.0, N=88, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H',), comment="""BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 21.028745948843607"""), + rank = 11, + shortDesc = """BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 21.028745948843607""", + longDesc = +""" +BM rule fitted to 88 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 21.028745948843607 +""", +) + +entry( + index = 7, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.18035e+26,'m^2/(mol*s)'), n=-2.59937, w0=(433075,'J/mol'), E0=(100279,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07893732278475336, var=50.28281800492878, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H',), comment="""BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H + Total Standard Deviation in ln(k): 14.413987325258654"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 14.413987325258654""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H +Total Standard Deviation in ln(k): 14.413987325258654 +""", +) + +entry( + index = 8, + label = "Root_Sp-3Xo#1R!H_2R->O", + kinetics = SurfaceArrheniusBM(A=(8.82294e+16,'m^2/(mol*s)'), n=0, w0=(352230,'J/mol'), E0=(55315,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_2R->O',), comment="""BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_2R->O +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 9, + label = "Root_Sp-3Xo#1R!H_N-2R->O", + kinetics = SurfaceArrheniusBM(A=(9.14006e+45,'m^2/(mol*s)'), n=-8.62715, w0=(296248,'J/mol'), E0=(192143,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.437984754937424, var=35.596790205302725, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O',), comment="""BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O + Total Standard Deviation in ln(k): 13.061324259475706"""), + rank = 11, + shortDesc = """BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O +Total Standard Deviation in ln(k): 13.061324259475706""", + longDesc = +""" +BM rule fitted to 25 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O +Total Standard Deviation in ln(k): 13.061324259475706 +""", +) + +entry( + index = 10, + label = "Root_N-Sp-3Xo#1R!H_2R->C", + kinetics = SurfaceArrheniusBM(A=(7.2624e+19,'m^2/(mol*s)'), n=-0.793678, w0=(339590,'J/mol'), E0=(163762,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.020952688544341215, var=28.160351948247598, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C',), comment="""BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C + Total Standard Deviation in ln(k): 10.691037914897297"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C +Total Standard Deviation in ln(k): 10.691037914897297""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C +Total Standard Deviation in ln(k): 10.691037914897297 +""", +) + +entry( + index = 11, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C", + kinetics = SurfaceArrheniusBM(A=(9.10249e+09,'m^2/(mol*s)'), n=1.99353, w0=(397045,'J/mol'), E0=(119117,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11222287797029276, var=42.754463001812866, Tref=1000.0, N=83, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C',), comment="""BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C + Total Standard Deviation in ln(k): 13.390307633230297"""), + rank = 11, + shortDesc = """BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C +Total Standard Deviation in ln(k): 13.390307633230297""", + longDesc = +""" +BM rule fitted to 83 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C +Total Standard Deviation in ln(k): 13.390307633230297 +""", +) + +entry( + index = 12, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.08345e+117,'m^2/(mol*s)'), n=-29.4633, w0=(484304,'J/mol'), E0=(231393,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.5653630369210718, var=41.06347855152741, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H',), comment="""BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 16.7795740326608"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 16.7795740326608""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 16.7795740326608 +""", +) + +entry( + index = 13, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(392995,'m^2/(mol*s)'), n=3.57186, w0=(418740,'J/mol'), E0=(271.602,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.3319988164081935, var=7.419751407439232, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 6.294909988994371"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.294909988994371""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.294909988994371 +""", +) + +entry( + index = 14, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R", + kinetics = SurfaceArrheniusBM(A=(5.84924e+19,'m^2/(mol*s)'), n=-0.615032, w0=(491104,'J/mol'), E0=(80855.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.018038659187304497, var=13.454942869878538, Tref=1000.0, N=18, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R',), comment="""BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R + Total Standard Deviation in ln(k): 7.398887973701893"""), + rank = 11, + shortDesc = """BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 7.398887973701893""", + longDesc = +""" +BM rule fitted to 18 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_Ext-1R!H-R +Total Standard Deviation in ln(k): 7.398887973701893 +""", +) + +entry( + index = 15, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C", + kinetics = SurfaceArrheniusBM(A=(3.33203e+248,'m^2/(mol*s)'), n=-68.4564, w0=(433737,'J/mol'), E0=(544584,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=3.6449150680802394, var=47.19503601327136, Tref=1000.0, N=58, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C',), comment="""BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C + Total Standard Deviation in ln(k): 22.93033607448069"""), + rank = 11, + shortDesc = """BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 22.93033607448069""", + longDesc = +""" +BM rule fitted to 58 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C +Total Standard Deviation in ln(k): 22.93033607448069 +""", +) + +entry( + index = 16, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C", + kinetics = SurfaceArrheniusBM(A=(7.48353e+38,'m^2/(mol*s)'), n=-6.52202, w0=(463488,'J/mol'), E0=(123740,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.33029165317527415, var=11.436463627684128, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C + Total Standard Deviation in ln(k): 7.609459713867804"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 7.609459713867804""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C +Total Standard Deviation in ln(k): 7.609459713867804 +""", +) + +entry( + index = 17, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R", + kinetics = SurfaceArrheniusBM(A=(2.09845e+57,'m^2/(mol*s)'), n=-11.6529, w0=(376367,'J/mol'), E0=(89560.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-3.9260620816342477, var=13.89589138279187, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R + Total Standard Deviation in ln(k): 17.33756728607439"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R +Total Standard Deviation in ln(k): 17.33756728607439""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R +Total Standard Deviation in ln(k): 17.33756728607439 +""", +) + +entry( + index = 18, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C", + kinetics = SurfaceArrheniusBM(A=(1.61967e+37,'m^2/(mol*s)'), n=-5.82212, w0=(380416,'J/mol'), E0=(174657,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2589042363866633, var=37.28963168838113, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C + Total Standard Deviation in ln(k): 12.892475417391502"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C +Total Standard Deviation in ln(k): 12.892475417391502""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_2R->C +Total Standard Deviation in ln(k): 12.892475417391502 +""", +) + +entry( + index = 19, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C", + kinetics = SurfaceArrheniusBM(A=(1.05837e-34,'m^2/(mol*s)'), n=15.1445, w0=(456619,'J/mol'), E0=(-40776.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.865606854605415, var=27.670655328373577, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C',), comment="""BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C + Total Standard Deviation in ln(k): 25.283194391975897"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C +Total Standard Deviation in ln(k): 25.283194391975897""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C +Total Standard Deviation in ln(k): 25.283194391975897 +""", +) + +entry( + index = 20, + label = "Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N", + kinetics = SurfaceArrheniusBM(A=(1.60621e+37,'m^2/(mol*s)'), n=-6.46926, w0=(264657,'J/mol'), E0=(177034,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2753735753858046, var=82.2545759842997, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N',), comment="""BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N + Total Standard Deviation in ln(k): 18.87369956705952"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N +Total Standard Deviation in ln(k): 18.87369956705952""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_2CHN->N +Total Standard Deviation in ln(k): 18.87369956705952 +""", +) + +entry( + index = 21, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N", + kinetics = SurfaceArrheniusBM(A=(4.63402e+48,'m^2/(mol*s)'), n=-9.3407, w0=(302265,'J/mol'), E0=(197242,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.4623513589417758, var=33.72237322788738, Tref=1000.0, N=21, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N',), comment="""BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N + Total Standard Deviation in ln(k): 12.803377481415586"""), + rank = 11, + shortDesc = """BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N +Total Standard Deviation in ln(k): 12.803377481415586""", + longDesc = +""" +BM rule fitted to 21 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N +Total Standard Deviation in ln(k): 12.803377481415586 +""", ) + +entry( + index = 22, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(7.43444e+21,'m^2/(mol*s)'), n=-1.40158, w0=(359772,'J/mol'), E0=(173190,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0379943322428607, var=39.23751609284379, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 12.653094882294695"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 12.653094882294695""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 12.653094882294695 +""", +) + +entry( + index = 23, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(3.26968e+20,'m^2/(mol*s)'), n=-0.970526, w0=(312681,'J/mol'), E0=(159066,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.029934960774732525, var=21.667197520530717, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 9.406861732593525"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 9.406861732593525""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 9.406861732593525 +""", +) + +entry( + index = 24, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N", + kinetics = SurfaceArrheniusBM(A=(75.3061,'m^2/(mol*s)'), n=4.39262, w0=(383632,'J/mol'), E0=(118812,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.2221161090213995, var=50.436400048652395, Tref=1000.0, N=38, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N',), comment="""BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N + Total Standard Deviation in ln(k): 14.79542635755025"""), + rank = 11, + shortDesc = """BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N +Total Standard Deviation in ln(k): 14.79542635755025""", + longDesc = +""" +BM rule fitted to 38 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N +Total Standard Deviation in ln(k): 14.79542635755025 +""", +) + +entry( + index = 25, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N", + kinetics = SurfaceArrheniusBM(A=(1.98118e+18,'m^2/(mol*s)'), n=-0.479647, w0=(408372,'J/mol'), E0=(121992,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.0031597227176554275, var=33.17114725796785, Tref=1000.0, N=45, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N',), comment="""BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N + Total Standard Deviation in ln(k): 11.554090072997543"""), + rank = 11, + shortDesc = """BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N +Total Standard Deviation in ln(k): 11.554090072997543""", + longDesc = +""" +BM rule fitted to 45 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N +Total Standard Deviation in ln(k): 11.554090072997543 +""", +) + +entry( + index = 26, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C", + kinetics = SurfaceArrheniusBM(A=(2.08052e+18,'m^2/(mol*s)'), n=-0.235905, w0=(491104,'J/mol'), E0=(62386.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.00484808790235725, var=10.92372277968423, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C',), comment="""BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C + Total Standard Deviation in ln(k): 6.638042181143128"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C +Total Standard Deviation in ln(k): 6.638042181143128""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_6R!H->C +Total Standard Deviation in ln(k): 6.638042181143128 +""", +) + +entry( + index = 27, + label = "Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.64123e+83,'m^2/(mol*s)'), n=-19.5411, w0=(470703,'J/mol'), E0=(7518.88,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.8037080394981935, var=188.03521339414823, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C + Total Standard Deviation in ln(k): 39.559734862039605"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C +Total Standard Deviation in ln(k): 39.559734862039605""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Ext-5R!H-R_Sp-3Xo-1R!H_N-6R!H->C +Total Standard Deviation in ln(k): 39.559734862039605 +""", +) + +entry( + index = 28, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(3.57425e+56,'m^2/(mol*s)'), n=-11.7762, w0=(473243,'J/mol'), E0=(169182,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6098748643777594, var=34.09338285285741, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 13.237904639544219"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 13.237904639544219""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 13.237904639544219 +""", +) + +entry( + index = 29, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(2.53807e+274,'m^2/(mol*s)'), n=-76.0684, w0=(396864,'J/mol'), E0=(589272,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.078849594123279, var=24.44147259644912, Tref=1000.0, N=30, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 20.159438785784783"""), + rank = 11, + shortDesc = """BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 20.159438785784783""", + longDesc = +""" +BM rule fitted to 30 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 20.159438785784783 +""", +) + +entry( + index = 30, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.45902e+36,'m^2/(mol*s)'), n=-5.73381, w0=(470102,'J/mol'), E0=(112127,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.2800220416541504, var=7.375583391802708, Tref=1000.0, N=11, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H',), comment="""BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 6.148037567781896"""), + rank = 11, + shortDesc = """BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.148037567781896""", + longDesc = +""" +BM rule fitted to 11 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 6.148037567781896 +""", +) + +entry( + index = 31, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H", + kinetics = SurfaceArrheniusBM(A=(1.16208e+17,'m^2/(mol*s)'), n=0, w0=(390740,'J/mol'), E0=(137617,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_N-Sp-3Xo-1R!H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 32, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R", + kinetics = SurfaceArrheniusBM(A=(3.55976e+17,'m^2/(mol*s)'), n=0.0733274, w0=(376367,'J/mol'), E0=(19888.5,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 33, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R", + kinetics = SurfaceArrheniusBM(A=(1.53323e+15,'m^2/(mol*s)'), n=0.796924, w0=(376367,'J/mol'), E0=(27386.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_Ext-2R-R_N-Sp-6R!H-2R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 34, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O", + kinetics = SurfaceArrheniusBM(A=(6.39043e-49,'m^2/(mol*s)'), n=19.4081, w0=(442409,'J/mol'), E0=(-73771.2,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.50262240353867, var=28.189497938013286, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O + Total Standard Deviation in ln(k): 26.982144163276075"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O +Total Standard Deviation in ln(k): 26.982144163276075""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O +Total Standard Deviation in ln(k): 26.982144163276075 +""", +) + +entry( + index = 35, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O", + kinetics = SurfaceArrheniusBM(A=(7.91246e+10,'m^2/(mol*s)'), n=1.63398, w0=(470829,'J/mol'), E0=(-18769.6,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-4.17692755167948, var=14.695192344116979, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O',), comment="""BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O + Total Standard Deviation in ln(k): 18.179806203784224"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O +Total Standard Deviation in ln(k): 18.179806203784224""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_N-2HO->O +Total Standard Deviation in ln(k): 18.179806203784224 +""", +) + +entry( + index = 36, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C", + kinetics = SurfaceArrheniusBM(A=(1.56711e+65,'m^2/(mol*s)'), n=-14.1479, w0=(268529,'J/mol'), E0=(235159,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6994128854333748, var=48.825549016360085, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C',), comment="""BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C + Total Standard Deviation in ln(k): 15.765461503733503"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C +Total Standard Deviation in ln(k): 15.765461503733503""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C +Total Standard Deviation in ln(k): 15.765461503733503 +""", +) + +entry( + index = 37, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C", + kinetics = SurfaceArrheniusBM(A=(1.5145e-09,'m^2/(mol*s)'), n=7.50797, w0=(357086,'J/mol'), E0=(72564.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.9460730470145949, var=16.408062204428354, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C',), comment="""BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C + Total Standard Deviation in ln(k): 10.497621539431204"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C +Total Standard Deviation in ln(k): 10.497621539431204""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C +Total Standard Deviation in ln(k): 10.497621539431204 +""", +) + +entry( + index = 38, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.01754e+10,'m^2/(mol*s)'), n=2.14464, w0=(384934,'J/mol'), E0=(136354,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.4719292706445465, var=66.51482295697618, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C',), comment="""BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C + Total Standard Deviation in ln(k): 17.535693663778755"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C +Total Standard Deviation in ln(k): 17.535693663778755""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C +Total Standard Deviation in ln(k): 17.535693663778755 +""", +) + +entry( + index = 39, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C", + kinetics = SurfaceArrheniusBM(A=(1.14766e+20,'m^2/(mol*s)'), n=-0.937764, w0=(327421,'J/mol'), E0=(190091,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03447456366908308, var=2.6927947972202007, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C',), comment="""BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C + Total Standard Deviation in ln(k): 3.376337113280562"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 3.376337113280562""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C +Total Standard Deviation in ln(k): 3.376337113280562 +""", +) + +entry( + index = 40, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(2.32699e+20,'m^2/(mol*s)'), n=-0.927007, w0=(313758,'J/mol'), E0=(178253,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.026863200015417785, var=26.977486748917624, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 + Total Standard Deviation in ln(k): 10.480060666051736"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 10.480060666051736""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 10.480060666051736 +""", +) + +entry( + index = 41, + label = "Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(8.56951e+21,'m^2/(mol*s)'), n=-1.38946, w0=(311604,'J/mol'), E0=(142493,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.05534014901662765, var=12.006756638767104, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 7.0856064363681766"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 7.0856064363681766""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 7.0856064363681766 +""", +) + +entry( + index = 42, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N", + kinetics = SurfaceArrheniusBM(A=(8.04592e-35,'m^2/(mol*s)'), n=15.0301, w0=(408038,'J/mol'), E0=(32603.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6307697073843109, var=43.59009075306925, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N + Total Standard Deviation in ln(k): 14.820669231968536"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N +Total Standard Deviation in ln(k): 14.820669231968536""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N +Total Standard Deviation in ln(k): 14.820669231968536 +""", +) + +entry( + index = 43, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N", + kinetics = SurfaceArrheniusBM(A=(4.63738e+12,'m^2/(mol*s)'), n=1.19639, w0=(359226,'J/mol'), E0=(146962,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.05270916432382204, var=67.48125246288559, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N + Total Standard Deviation in ln(k): 16.600727003076706"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N +Total Standard Deviation in ln(k): 16.600727003076706""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N +Total Standard Deviation in ln(k): 16.600727003076706 +""", +) + +entry( + index = 44, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N", + kinetics = SurfaceArrheniusBM(A=(4.43941e+45,'m^2/(mol*s)'), n=-8.41388, w0=(342116,'J/mol'), E0=(192901,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3410679779844214, var=49.19252458685362, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N',), comment="""BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N + Total Standard Deviation in ln(k): 14.917641861629903"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N +Total Standard Deviation in ln(k): 14.917641861629903""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N +Total Standard Deviation in ln(k): 14.917641861629903 +""", +) + +entry( + index = 45, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N", + kinetics = SurfaceArrheniusBM(A=(2.21657e-26,'m^2/(mol*s)'), n=12.4647, w0=(422698,'J/mol'), E0=(12201.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.49294167929563565, var=35.953322128917016, Tref=1000.0, N=37, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N',), comment="""BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N + Total Standard Deviation in ln(k): 13.259156804079756"""), + rank = 11, + shortDesc = """BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N +Total Standard Deviation in ln(k): 13.259156804079756""", + longDesc = +""" +BM rule fitted to 37 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N +Total Standard Deviation in ln(k): 13.259156804079756 +""", +) + +entry( + index = 46, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(9.84829e+57,'m^2/(mol*s)'), n=-12.1976, w0=(472347,'J/mol'), E0=(173529,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6336597471000702, var=34.88292255019425, Tref=1000.0, N=27, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 13.432429408860344"""), + rank = 11, + shortDesc = """BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 13.432429408860344""", + longDesc = +""" +BM rule fitted to 27 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 13.432429408860344 +""", +) + +entry( + index = 47, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001", + kinetics = SurfaceArrheniusBM(A=(1.2297e+16,'m^2/(mol*s)'), n=0, w0=(497435,'J/mol'), E0=(48679.9,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 48, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(1.75143e+272,'m^2/(mol*s)'), n=-75.3759, w0=(394849,'J/mol'), E0=(586924,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=4.113927712613465, var=24.72820738471334, Tref=1000.0, N=28, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 20.305541055735777"""), + rank = 11, + shortDesc = """BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 20.305541055735777""", + longDesc = +""" +BM rule fitted to 28 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 20.305541055735777 +""", +) + +entry( + index = 49, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001", + kinetics = SurfaceArrheniusBM(A=(14903.4,'m^2/(mol*s)'), n=3.8572, w0=(425071,'J/mol'), E0=(3772.63,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.042853798327232774, var=3.0900685762470905, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001',), comment="""BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 + Total Standard Deviation in ln(k): 3.631714636649247"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 3.631714636649247""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_5R!H->C_N-Sp-3Xo-1R!H_facet001 +Total Standard Deviation in ln(k): 3.631714636649247 +""", +) + +entry( + index = 50, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211", + kinetics = SurfaceArrheniusBM(A=(2.38102e+29,'m^2/(mol*s)'), n=-3.77531, w0=(471952,'J/mol'), E0=(98275.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.18547639085810522, var=10.587574987864699, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 + Total Standard Deviation in ln(k): 6.989139147024395"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 6.989139147024395""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet211 +Total Standard Deviation in ln(k): 6.989139147024395 +""", +) + +entry( + index = 51, + label = "Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111", + kinetics = SurfaceArrheniusBM(A=(1.44689e+39,'m^2/(mol*s)'), n=-6.56353, w0=(467881,'J/mol'), E0=(118002,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.297002257711145, var=9.482770901709403, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111',), comment="""BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 + Total Standard Deviation in ln(k): 6.919639685529385"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 6.919639685529385""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_Ext-1R!H-R_Sp-5R!H-1R!H_N-5R!H->C_Sp-3Xo-1R!H_facet111 +Total Standard Deviation in ln(k): 6.919639685529385 +""", +) + +entry( + index = 52, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211", + kinetics = SurfaceArrheniusBM(A=(1.70395e-56,'m^2/(mol*s)'), n=21.6467, w0=(443572,'J/mol'), E0=(-34734.4,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-6.465379395446674, var=14.099382353536285, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211',), comment="""BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 + Total Standard Deviation in ln(k): 23.77228051212761"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 +Total Standard Deviation in ln(k): 23.77228051212761""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet211 +Total Standard Deviation in ln(k): 23.77228051212761 +""", +) + +entry( + index = 53, + label = "Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111", + kinetics = SurfaceArrheniusBM(A=(1.09952e+17,'m^2/(mol*s)'), n=0, w0=(427156,'J/mol'), E0=(54005.1,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Ext-1R!H-R_N-Sp-5R!H-1R!H_N-2R->C_2HO->O_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 54, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211", + kinetics = SurfaceArrheniusBM(A=(2.0864e+48,'m^2/(mol*s)'), n=-9.15925, w0=(271767,'J/mol'), E0=(150963,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.07752314507393739, var=28.964429647162707, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 + Total Standard Deviation in ln(k): 10.98398763959116"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 +Total Standard Deviation in ln(k): 10.98398763959116""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet211 +Total Standard Deviation in ln(k): 10.98398763959116 +""", +) + +entry( + index = 55, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111", + kinetics = SurfaceArrheniusBM(A=(2.33862e+97,'m^2/(mol*s)'), n=-23.6577, w0=(265754,'J/mol'), E0=(348155,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.0347162039357691, var=21.056728430392727, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111',), comment="""BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 + Total Standard Deviation in ln(k): 11.799039795534902"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 +Total Standard Deviation in ln(k): 11.799039795534902""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_2CH->C_facet111 +Total Standard Deviation in ln(k): 11.799039795534902 +""", +) + +entry( + index = 56, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211", + kinetics = SurfaceArrheniusBM(A=(2.54179e+16,'m^2/(mol*s)'), n=0, w0=(390365,'J/mol'), E0=(91547.3,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 57, + label = "Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111", + kinetics = SurfaceArrheniusBM(A=(2.01071e+06,'m^2/(mol*s)'), n=3.03633, w0=(348730,'J/mol'), E0=(112759,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6436549588740802, var=11.325387499798081, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 + Total Standard Deviation in ln(k): 8.36380118573777"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 +Total Standard Deviation in ln(k): 8.36380118573777""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_Sp-3Xo#1R!H_N-2R->O_N-2CHN->N_N-2CH->C_facet111 +Total Standard Deviation in ln(k): 8.36380118573777 +""", +) + +entry( + index = 58, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211", + kinetics = SurfaceArrheniusBM(A=(8.3846e+19,'m^2/(mol*s)'), n=-0.785077, w0=(388073,'J/mol'), E0=(126542,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.01014512844372736, var=0.6450215888467409, Tref=1000.0, N=5, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211',), comment="""BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 + Total Standard Deviation in ln(k): 1.6355578878112242"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 +Total Standard Deviation in ln(k): 1.6355578878112242""", + longDesc = +""" +BM rule fitted to 5 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet211 +Total Standard Deviation in ln(k): 1.6355578878112242 +""", +) + +entry( + index = 59, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111", + kinetics = SurfaceArrheniusBM(A=(524.933,'m^2/(mol*s)'), n=4.29736, w0=(381010,'J/mol'), E0=(159353,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.8329414587262665, var=186.3712193596614, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 + Total Standard Deviation in ln(k): 29.46102894212376"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 +Total Standard Deviation in ln(k): 29.46102894212376""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_1R!H->C_facet111 +Total Standard Deviation in ln(k): 29.46102894212376 +""", +) + +entry( + index = 60, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R", + kinetics = SurfaceArrheniusBM(A=(9.53522e+18,'m^2/(mol*s)'), n=-0.366741, w0=(316198,'J/mol'), E0=(224764,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0024898490583958794, var=76.45236775478749, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R + Total Standard Deviation in ln(k): 17.535066947621488"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 17.535066947621488""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R +Total Standard Deviation in ln(k): 17.535066947621488 +""", +) + +entry( + index = 61, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211", + kinetics = SurfaceArrheniusBM(A=(2.77774e-14,'m^2/(mol*s)'), n=8.97487, w0=(403678,'J/mol'), E0=(88488.5,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5917350312055247, var=43.14800728653251, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 + Total Standard Deviation in ln(k): 14.655303364809086"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 14.655303364809086""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 14.655303364809086 +""", +) + +entry( + index = 62, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111", + kinetics = SurfaceArrheniusBM(A=(1.64942e+16,'m^2/(mol*s)'), n=0, w0=(427619,'J/mol'), E0=(93367.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 63, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1", + kinetics = SurfaceArrheniusBM(A=(1.64942e+16,'m^2/(mol*s)'), n=0, w0=(438632,'J/mol'), E0=(62808.4,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_Sp-3Xo-1N_facet1 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 64, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211", + kinetics = SurfaceArrheniusBM(A=(8.50353e-13,'m^2/(mol*s)'), n=8.5161, w0=(355711,'J/mol'), E0=(81530.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5074913462846371, var=15.324722115509099, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 + Total Standard Deviation in ln(k): 9.123000867006265"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 9.123000867006265""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet211 +Total Standard Deviation in ln(k): 9.123000867006265 +""", +) + +entry( + index = 65, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111", + kinetics = SurfaceArrheniusBM(A=(2.13171e+16,'m^2/(mol*s)'), n=0, w0=(364154,'J/mol'), E0=(381365,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 66, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step", + kinetics = SurfaceArrheniusBM(A=(2.13171e+16,'m^2/(mol*s)'), n=0, w0=(390389,'J/mol'), E0=(117770,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_1R!H->N_N-Sp-3Xo-1N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 67, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO", + kinetics = SurfaceArrheniusBM(A=(4.81217e+48,'m^2/(mol*s)'), n=-9.29827, w0=(378298,'J/mol'), E0=(154588,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.3845701930091715, var=12.262833964437554, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO + Total Standard Deviation in ln(k): 7.9865041034366895"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO +Total Standard Deviation in ln(k): 7.9865041034366895""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_Sp-3Xo-1CO +Total Standard Deviation in ln(k): 7.9865041034366895 +""", +) + +entry( + index = 68, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO", + kinetics = SurfaceArrheniusBM(A=(6.26622e+19,'m^2/(mol*s)'), n=-0.787521, w0=(305934,'J/mol'), E0=(183163,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.0252922487607271, var=5.522038136574187, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO + Total Standard Deviation in ln(k): 4.774478788539029"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO +Total Standard Deviation in ln(k): 4.774478788539029""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_2HNO->N_N-Sp-3Xo-1CO +Total Standard Deviation in ln(k): 4.774478788539029 +""", +) + +entry( + index = 69, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C", + kinetics = SurfaceArrheniusBM(A=(1.19571e-18,'m^2/(mol*s)'), n=10.1976, w0=(413580,'J/mol'), E0=(10461.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5350272059459763, var=31.400865825969806, Tref=1000.0, N=25, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C',), comment="""BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C + Total Standard Deviation in ln(k): 12.578118260100682"""), + rank = 11, + shortDesc = """BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C +Total Standard Deviation in ln(k): 12.578118260100682""", + longDesc = +""" +BM rule fitted to 25 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C +Total Standard Deviation in ln(k): 12.578118260100682 +""", +) + +entry( + index = 70, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C", + kinetics = SurfaceArrheniusBM(A=(1.59511e+15,'m^2/(mol*s)'), n=0.363995, w0=(441692,'J/mol'), E0=(153100,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015610771378276506, var=4.938616633571274, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C + Total Standard Deviation in ln(k): 4.4943455100750676"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C +Total Standard Deviation in ln(k): 4.4943455100750676""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C +Total Standard Deviation in ln(k): 4.4943455100750676 +""", +) + +entry( + index = 71, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C", + kinetics = SurfaceArrheniusBM(A=(1.864e+18,'m^2/(mol*s)'), n=0, w0=(316198,'J/mol'), E0=(206686,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 72, + label = "Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C", + kinetics = SurfaceArrheniusBM(A=(8.733e+16,'m^2/(mol*s)'), n=0, w0=(316198,'J/mol'), E0=(232671,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_2R->C_Sp-3Xo-1R!H_N-1R!H->C_Ext-2C-R_N-Sp-5R!H-2C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 73, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O", + kinetics = SurfaceArrheniusBM(A=(2.32149e+22,'m^2/(mol*s)'), n=-1.51575, w0=(366167,'J/mol'), E0=(98935.9,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.03247112308398761, var=11.661658872364502, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O + Total Standard Deviation in ln(k): 6.927589854433306"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O +Total Standard Deviation in ln(k): 6.927589854433306""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_2HO->O +Total Standard Deviation in ln(k): 6.927589854433306 +""", +) + +entry( + index = 74, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O", + kinetics = SurfaceArrheniusBM(A=(2.66651e-20,'m^2/(mol*s)'), n=10.6104, w0=(428553,'J/mol'), E0=(-2130.14,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.6119788454193801, var=29.834308185209128, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O',), comment="""BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O + Total Standard Deviation in ln(k): 12.487656873887435"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O +Total Standard Deviation in ln(k): 12.487656873887435""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O +Total Standard Deviation in ln(k): 12.487656873887435 +""", +) + +entry( + index = 75, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211", + kinetics = SurfaceArrheniusBM(A=(3.51932e+13,'m^2/(mol*s)'), n=0.852458, w0=(443332,'J/mol'), E0=(141429,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.04406299335321257, var=2.467022128534978, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 + Total Standard Deviation in ln(k): 3.259499692961258"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 +Total Standard Deviation in ln(k): 3.259499692961258""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet211 +Total Standard Deviation in ln(k): 3.259499692961258 +""", +) + +entry( + index = 76, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111", + kinetics = SurfaceArrheniusBM(A=(4.4697e+16,'m^2/(mol*s)'), n=-0.063298, w0=(435886,'J/mol'), E0=(168492,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.005727277627589054, var=7.6715204332427565, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 + Total Standard Deviation in ln(k): 5.567007069067135"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 +Total Standard Deviation in ln(k): 5.567007069067135""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_N-1CO->C_facet111 +Total Standard Deviation in ln(k): 5.567007069067135 +""", +) + +entry( + index = 77, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(1.77743e-20,'m^2/(mol*s)'), n=10.6606, w0=(481549,'J/mol'), E0=(-293.437,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.9905121946422896, var=21.732111173630404, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C + Total Standard Deviation in ln(k): 11.834340451859"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C +Total Standard Deviation in ln(k): 11.834340451859""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C +Total Standard Deviation in ln(k): 11.834340451859 +""", +) + +entry( + index = 78, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C", + kinetics = SurfaceArrheniusBM(A=(3.53039e-20,'m^2/(mol*s)'), n=10.5803, w0=(404093,'J/mol'), E0=(-9694.56,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-1.919500347981324, var=42.2850085702528, Tref=1000.0, N=13, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C',), comment="""BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C + Total Standard Deviation in ln(k): 17.859040766405183"""), + rank = 11, + shortDesc = """BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 17.859040766405183""", + longDesc = +""" +BM rule fitted to 13 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C +Total Standard Deviation in ln(k): 17.859040766405183 +""", +) + +entry( + index = 79, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211", + kinetics = SurfaceArrheniusBM(A=(1.14543e+16,'m^2/(mol*s)'), n=0, w0=(501939,'J/mol'), E0=(102144,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 80, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111", + kinetics = SurfaceArrheniusBM(A=(1.04704e-17,'m^2/(mol*s)'), n=9.87164, w0=(474408,'J/mol'), E0=(-20058.8,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=1.633981389472654, var=26.37424699141001, Tref=1000.0, N=4, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111',), comment="""BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 + Total Standard Deviation in ln(k): 14.400970944328558"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 14.400970944328558""", + longDesc = +""" +BM rule fitted to 4 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 14.400970944328558 +""", +) + +entry( + index = 81, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211", + kinetics = SurfaceArrheniusBM(A=(3.0744e+25,'m^2/(mol*s)'), n=-2.67508, w0=(401464,'J/mol'), E0=(155463,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.13636370436974846, var=44.702051605875106, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 + Total Standard Deviation in ln(k): 13.746199484232868"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 13.746199484232868""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet211 +Total Standard Deviation in ln(k): 13.746199484232868 +""", +) + +entry( + index = 82, + label = "Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111", + kinetics = SurfaceArrheniusBM(A=(6.29061e-32,'m^2/(mol*s)'), n=14.1254, w0=(404511,'J/mol'), E0=(-129428,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-5.228890362246813, var=49.1105754639089, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111',), comment="""BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 + Total Standard Deviation in ln(k): 27.186885995655178"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 27.186885995655178""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-Sp-3Xo#1R!H_N-2R->C_N-1R!H->N_N-2HNO->N_1CO->C_N-2HO->O_N-Sp-3Xo-1C_facet111 +Total Standard Deviation in ln(k): 27.186885995655178 +""", +) + From 035cda30767cb1d1a9ef6a689f9f94e10718a847 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 21 Jul 2021 18:07:53 -0400 Subject: [PATCH 09/11] added Surface_Dissocation_vdw autotree and rules --- .../Surface_Dissociation_vdW/groups.py | 359 ++++++++++++++--- .../Surface_Dissociation_vdW/rules.py | 365 +++++++++++++++++- 2 files changed, 659 insertions(+), 65 deletions(-) diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index 2a5057a8b2..c71c6bdc38 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation_vdW/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Surface bond fission of one vdW species into two distinct adsorbates. Atom *3 is vdW, but we leave that out of the graph. *1--*2 *1 *2 @@ -16,12 +16,18 @@ so k should be in (m2/mol/s) """ -template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) +template(reactants=["Root"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) reverse = "Surface_Association_vdW" +reversible = True -reactantNum=2 -productNum=2 +vdwBonds = {'*1': '*3'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*3'], @@ -29,88 +35,353 @@ ['BREAK_BOND', '*1', 1, '*2'], ]) +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + entry( index = 1, - label = "Combined", - group = + label = "Root_1R!H->N", + group = """ -multiplicity [1] -1 *1 R!H u0 px cx {2,S} -2 *2 R u0 px cx {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, ) entry( index = 2, - label="VacantSite", - group = + label = "Root_1R!H->N_facet111", + group = """ -1 *4 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "111", ) entry( index = 3, - label = "R-H", - group = + label = "Root_1R!H->N_facet211", + group = """ -multiplicity [1] -1 *1 R!H u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "211", ) entry( index = 4, - label = "C-H", - group = + label = "Root_1R!H->N_facet0001step", + group = """ -multiplicity [1] -1 *1 C u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "0001step", ) entry( index = 5, - label = "O-H", - group = + label = "Root_N-1R!H->N", + group = """ -multiplicity [1] -1 *1 O u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 [C,P,Si,F,I,Br,Cl,O,S] u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, ) entry( index = 6, - label = "N-H", - group = + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C", + group = +""" +1 *1 C u0 {2,S} {5,D} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,D} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O u0 {1,S} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C", + group = +""" +1 *1 C u0 {2,S} {5,D} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,D} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H", + group = """ -multiplicity [1] -1 *1 N u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 O u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} """, kinetics = None, ) +entry( + index = 16, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 22, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, + facet = "111", +) + tree( """ -L1: Combined - L2: R-H - L3: C-H - L3: O-H - L3: N-H -L1: VacantSite +L1: Root + L2: Root_1R!H->N + L3: Root_1R!H->N_facet111 + L3: Root_1R!H->N_facet211 + L3: Root_1R!H->N_facet0001step + L2: Root_N-1R!H->N + L3: Root_N-1R!H->N_1BrCClFIOPSSi->C + L4: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R + L5: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R + L8: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C + L8: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H + L5: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R + L3: Root_N-1R!H->N_N-1BrCClFIOPSSi->C + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R + L5: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 """ ) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py index 77b54f2c7d..8305d46e8d 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -2,29 +2,352 @@ # encoding: utf-8 name = "Surface_Dissociation_vdW/rules" -shortDesc = u"" -longDesc = u""" -""" +shortDesc = "" +longDesc = """ +""" entry( index = 1, - label = "Combined;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (4.879e15, 'm^2/(mol*s)'), - n = 0, - alpha = 0.6, - E0 = (10.8384576, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 -and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d -E0 is Ea - -A factor from paper / surface site density of Cu -1.436e11 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 4.879e15 m^2/(mol*s) + label = "Root", + kinetics = SurfaceArrheniusBM(A=(8390.78,'m^2/(mol*s)'), n=3.83932, w0=(415709,'J/mol'), E0=(91041.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21169174812920594, var=15.774803363451214, Tref=1000.0, N=54, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 54 training reactions at node Root + Total Standard Deviation in ln(k): 8.494196695858765"""), + rank = 11, + shortDesc = """BM rule fitted to 54 training reactions at node Root +Total Standard Deviation in ln(k): 8.494196695858765""", + longDesc = +""" +BM rule fitted to 54 training reactions at node Root +Total Standard Deviation in ln(k): 8.494196695858765 +""", +) + +entry( + index = 2, + label = "Root_1R!H->N", + kinetics = SurfaceArrheniusBM(A=(1.82992e-15,'m^2/(mol*s)'), n=9.30014, w0=(387621,'J/mol'), E0=(67796.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5107594847308008, var=11.699784369681064, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->N',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->N + Total Standard Deviation in ln(k): 8.140501105864207"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 8.140501105864207""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 8.140501105864207 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->N", + kinetics = SurfaceArrheniusBM(A=(4.91691e+27,'m^2/(mol*s)'), n=-3.14753, w0=(430957,'J/mol'), E0=(129223,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16426979122802238, var=12.305602828188064, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_N-1R!H->N',), comment="""BM rule fitted to 35 training reactions at node Root_N-1R!H->N + Total Standard Deviation in ln(k): 7.445217045046951"""), + rank = 11, + shortDesc = """BM rule fitted to 35 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 7.445217045046951""", + longDesc = +""" +BM rule fitted to 35 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 7.445217045046951 +""", +) + +entry( + index = 4, + label = "Root_1R!H->N_facet111", + kinetics = SurfaceArrheniusBM(A=(9.64737e+15,'m^2/(mol*s)'), n=0, w0=(406419,'J/mol'), E0=(122888,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_1R!H->N_facet211", + kinetics = SurfaceArrheniusBM(A=(3.03488e-11,'m^2/(mol*s)'), n=8.07061, w0=(383309,'J/mol'), E0=(81577.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.44842274488481765, var=10.431604817928065, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 + Total Standard Deviation in ln(k): 7.60158266677931"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 +Total Standard Deviation in ln(k): 7.60158266677931""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 +Total Standard Deviation in ln(k): 7.60158266677931 +""", +) + +entry( + index = 6, + label = "Root_1R!H->N_facet0001step", + kinetics = SurfaceArrheniusBM(A=(9.64737e+15,'m^2/(mol*s)'), n=0, w0=(418225,'J/mol'), E0=(71402.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N_facet0001step',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C", + kinetics = SurfaceArrheniusBM(A=(9.95505e+09,'m^2/(mol*s)'), n=2.1511, w0=(409330,'J/mol'), E0=(108328,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11232555165988092, var=9.579177635340328, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 6.486929502017495"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.486929502017495""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.486929502017495 +""", +) + +entry( + index = 8, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C", + kinetics = SurfaceArrheniusBM(A=(1.56054e+27,'m^2/(mol*s)'), n=-3.13697, w0=(472408,'J/mol'), E0=(95884,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17482269400462352, var=8.199156182539951, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 6.1796452444021766"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.1796452444021766""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.1796452444021766 +""", +) + +entry( + index = 9, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(1.01406e+10,'m^2/(mol*s)'), n=2.14874, w0=(408794,'J/mol'), E0=(108363,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11236294914436086, var=9.56302917988487, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.481791353715072"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.481791353715072""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.481791353715072 +""", +) + +entry( + index = 10, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R", + kinetics = SurfaceArrheniusBM(A=(4.73304e+25,'m^2/(mol*s)'), n=-2.03627, w0=(470648,'J/mol'), E0=(159390,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02818984684847274, var=285.2305089925673, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R + Total Standard Deviation in ln(k): 33.928335834727086"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 33.928335834727086""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 33.928335834727086 +""", +) + +entry( + index = 11, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211", + kinetics = SurfaceArrheniusBM(A=(1.2051e+16,'m^2/(mol*s)'), n=0, w0=(507137,'J/mol'), E0=(56737.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111", + kinetics = SurfaceArrheniusBM(A=(1.34376e+29,'m^2/(mol*s)'), n=-3.70783, w0=(468727,'J/mol'), E0=(101235,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21606797370681774, var=9.357520795111974, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 + Total Standard Deviation in ln(k): 6.675381997771756"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 +Total Standard Deviation in ln(k): 6.675381997771756""", + longDesc = """ +BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 +Total Standard Deviation in ln(k): 6.675381997771756 +""", ) + +entry( + index = 13, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O", + kinetics = SurfaceArrheniusBM(A=(6.53337e+19,'m^2/(mol*s)'), n=-0.699672, w0=(392344,'J/mol'), E0=(150057,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.631647194435182, var=28.756905625929836, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O + Total Standard Deviation in ln(k): 12.337538448661025"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 12.337538448661025""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 12.337538448661025 +""", +) + +entry( + index = 14, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O", + kinetics = SurfaceArrheniusBM(A=(1.74932e+16,'m^2/(mol*s)'), n=0.282275, w0=(422503,'J/mol'), E0=(110702,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01081884463478998, var=3.5509078733565715, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O + Total Standard Deviation in ln(k): 3.804876291476394"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 3.804876291476394""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 3.804876291476394 +""", +) + +entry( + index = 15, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R", + kinetics = SurfaceArrheniusBM(A=(5.65505e+11,'m^2/(mol*s)'), n=2.56481, w0=(470648,'J/mol'), E0=(107770,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H", + kinetics = SurfaceArrheniusBM(A=(6.03748e+19,'m^2/(mol*s)'), n=-0.689662, w0=(396098,'J/mol'), E0=(150010,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6307956882797259, var=28.773726713379645, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H + Total Standard Deviation in ln(k): 12.338542725018938"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H +Total Standard Deviation in ln(k): 12.338542725018938""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H +Total Standard Deviation in ln(k): 12.338542725018938 +""", +) + +entry( + index = 17, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H", + kinetics = SurfaceArrheniusBM(A=(1.781e+17,'m^2/(mol*s)'), n=0, w0=(358555,'J/mol'), E0=(101107,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(6.0298e+15,'m^2/(mol*s)'), n=0.477857, w0=(422503,'J/mol'), E0=(110391,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015752584906008893, var=4.755471164086196, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 4.411313725944223"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.411313725944223""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.411313725944223 +""", +) + +entry( + index = 19, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(7.35336e+19,'m^2/(mol*s)'), n=-0.714107, w0=(399529,'J/mol'), E0=(150343,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.38113402029795895, var=24.320045408424175, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R + Total Standard Deviation in ln(k): 10.844045982812311"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R +Total Standard Deviation in ln(k): 10.844045982812311""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R +Total Standard Deviation in ln(k): 10.844045982812311 +""", +) + +entry( + index = 20, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C", + kinetics = SurfaceArrheniusBM(A=(2.75289e+09,'m^2/(mol*s)'), n=1.91983, w0=(384090,'J/mol'), E0=(38504.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C", + kinetics = SurfaceArrheniusBM(A=(5.34079e+08,'m^2/(mol*s)'), n=1.79538, w0=(384090,'J/mol'), E0=(23445.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C", + kinetics = SurfaceArrheniusBM(A=(7.30126e+12,'m^2/(mol*s)'), n=2.04438, w0=(384090,'J/mol'), E0=(96857.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C", + kinetics = SurfaceArrheniusBM(A=(6.419e+19,'m^2/(mol*s)'), n=-0.69741, w0=(402102,'J/mol'), E0=(150242,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5470045234534795, var=27.156236446747684, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C + Total Standard Deviation in ln(k): 11.821387684460785"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C +Total Standard Deviation in ln(k): 11.821387684460785""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C +Total Standard Deviation in ln(k): 11.821387684460785 +""", +) + From 7d91ee80117c99bc8afc28e06b6aaafe5b398412 Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Jul 2021 12:07:21 -0400 Subject: [PATCH 10/11] MultiArr -> Arr for cathub reactions The duplicate cathub reactions were converted to MultiArrh. However, we do not want to add these rates together, so I converted them to SurfaceArrhenius and selected the more recent calculation (SchumannSelectivity2018) --- .../Deutschmann2006_adjusted/reactions.py | 122 ++++----- .../Surface/cathub/Ag-seed/reactions.py | 172 ++++++------- .../libraries/Surface/cathub/Ag/reactions.py | 28 +-- .../Surface/cathub/Cu-seed/reactions.py | 234 +++++++++--------- .../libraries/Surface/cathub/Cu/reactions.py | 37 +-- .../Surface/cathub/Ir-seed/reactions.py | 56 ++--- .../libraries/Surface/cathub/Ir/reactions.py | 9 +- .../Surface/cathub/Pd-seed/reactions.py | 174 ++++++------- .../libraries/Surface/cathub/Pd/reactions.py | 27 +- .../Surface/cathub/Rh-seed/reactions.py | 232 ++++++++--------- .../libraries/Surface/cathub/Rh/reactions.py | 37 +-- 11 files changed, 510 insertions(+), 618 deletions(-) diff --git a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py index fcb283e5f3..9af9f3f53c 100644 --- a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py +++ b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py @@ -31,22 +31,22 @@ metal = "Pt", ) -#CFG: O2 is a special case: we need to treat it separately +# CFG: O2 is a special case: we need to treat it separately # reverse of R10 -# entry( -# index = 2, -# label = "O2 + Pt + Pt <=> OX + OX", -# kinetics = SurfaceArrhenius( -# A=(1.89E21, 'cm^5/(mol^2*s)'), -# n = -0.5, -# Ea=(0.0, 'J/mol'), -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ), -# shortDesc = u"""Default""", -# longDesc = u"""R2""", -# metal = "Pt", -# ) +entry( + index = 2, + label = "O2 + Pt + Pt <=> OX + OX", + kinetics = SurfaceArrhenius( + A=(1.89E21, 'cm^5/(mol^2*s)'), + n = -0.5, + Ea=(0.0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R2""", + metal = "Pt", +) # reverse of R34 # entry( @@ -129,20 +129,20 @@ ) #CFG: CO is a special case: we need to treat it separately -# entry( -# index = 8, -# label = "CO + Pt <=> OCX", -# kinetics = StickingCoefficient( -# A = 8.4E-1, -# n = 0, -# Ea=(0, 'J/mol'), -# Tmin = (200, 'K'), -# Tmax = (3000, 'K'), -# ), -# shortDesc = u"""Default""", -# longDesc = u"""R8""", -# metal = "Pt", -# ) +entry( + index = 8, + label = "CO + Pt <=> OCX", + kinetics = StickingCoefficient( + A = 8.4E-1, + n = 0, + Ea=(0, 'J/mol'), + Tmin = (200, 'K'), + Tmax = (3000, 'K'), + ), + shortDesc = u"""Default""", + longDesc = u"""R8""", + metal = "Pt", +) #endothermic - reverse of R1 @@ -163,22 +163,22 @@ # ) #endothermic - reverse of R2 -entry( - index = 10, - label = "OX + OX <=> Pt + Pt + O2", - kinetics = SurfaceArrhenius( - A=(3.7E17, 'm^2/(mol*s)'), - n = 0, - Ea=(278700.0, 'J/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, - ), - shortDesc = u"""Default""", - longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match - endothermicity of reaction.""", - metal = "Pt", -) +# entry( +# index = 10, +# label = "OX + OX <=> Pt + Pt + O2", +# kinetics = SurfaceArrhenius( +# A=(3.7E17, 'm^2/(mol*s)'), +# n = 0, +# Ea=(278700.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}}, +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match +# endothermicity of reaction.""", +# metal = "Pt", +# ) #endothermic - reverse of R6 #entry( @@ -197,22 +197,22 @@ #) #endothermic - reverse of R8 -entry( - index = 12, - label = "OCX <=> CO + Pt", - kinetics = SurfaceArrhenius( - A=(1.0E11, '1/s'), - n = 0, - Ea=(169500.0, 'J/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-33000, 'J/mol')}}, - ), - shortDesc = u"""Default""", - longDesc = u"""R12. Ea raised from 146.0 to 169.5 kJ/mol to match - endothermicity of reaction.""", - metal = "Pt", -) +# entry( +# index = 12, +# label = "OCX <=> CO + Pt", +# kinetics = SurfaceArrhenius( +# A=(1.0E11, '1/s'), +# n = 0, +# Ea=(169500.0, 'J/mol'), +# Tmin = (200, 'K'), +# Tmax = (3000, 'K'), +# coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-33000, 'J/mol')}}, +# ), +# shortDesc = u"""Default""", +# longDesc = u"""R12. Ea raised from 146.0 to 169.5 kJ/mol to match +# endothermicity of reaction.""", +# metal = "Pt", +# ) #endothermic - reverse of R7 # entry( diff --git a/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py index 8942d71c8a..458c6e4bdf 100644 --- a/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py @@ -48,36 +48,36 @@ facet = "211", ) -entry( - index = 2, - label = "CH3X + X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", - longDesc = -""" -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.684 eV - -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 2.11357453658 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Ag", - facet = "111", -) +# entry( +# index = 2, +# label = "CH3X + X <=> HX + CH2X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", +# longDesc = +# """ +# equation : CH3* -> CH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.684 eV + +# equation : CH3* + * -> CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 2.11357453658 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) entry( index = 3, @@ -100,34 +100,34 @@ facet = "211", ) -entry( - index = 4, - label = "CH4 + X + X <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", - longDesc = -""" -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.844 eV - -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.990026617 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Ag", - facet = "111", -) +# entry( +# index = 4, +# label = "CH4 + X + X <=> HX + CH3X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", +# longDesc = +# """ +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.844 eV + +# equation : CH4(g) + 2.0* -> CH3* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.990026617 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) entry( index = 5, @@ -258,34 +258,34 @@ facet = "211", ) -entry( - index = 11, - label = "H2O + X + X <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", - longDesc = -""" -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.914 eV - -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.12602915458 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Ag", - facet = "111", -) +# entry( +# index = 11, +# label = "H2O + X + X <=> HX + OHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", +# longDesc = +# """ +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.914 eV + +# equation : H2O(g) + 2.0* -> OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.12602915458 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ag", +# facet = "111", +# ) entry( index = 12, diff --git a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py index c18aa3a79c..450fa65dfa 100644 --- a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py @@ -190,24 +190,16 @@ index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", longDesc = """ -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.684 eV - equation : CH3* + * -> CH2* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW pubId: SchumannSelectivity2018 reactionEnergy: 2.11357453658 eV - A factor estimation: A factor estimate for dissociation A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K @@ -373,17 +365,10 @@ index = 16, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTY1""", longDesc = """ -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.844 eV - equation : CH4(g) + 2.0* -> CH3* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -965,17 +950,10 @@ index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwNg==""", longDesc = """ -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.914 eV - equation : H2O(g) + 2.0* -> OH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW diff --git a/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py index 278a2f2a36..00b70ad846 100644 --- a/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Cu-seed/reactions.py @@ -48,67 +48,67 @@ facet = "211", ) -entry( - index = 2, - label = "CH2X + X <=> HX + CHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", - longDesc = -""" -equation : CH2* -> CH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.412 eV - -equation : CH2* + * -> CH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.808352084743 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 3, - label = "CH3X + X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", - longDesc = -""" -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.962 eV - -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.14904066645 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Cu", - facet = "111", -) +# entry( +# index = 2, +# label = "CH2X + X <=> HX + CHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", +# longDesc = +# """ +# equation : CH2* -> CH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.412 eV + +# equation : CH2* + * -> CH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.808352084743 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) + +# entry( +# index = 3, +# label = "CH3X + X <=> HX + CH2X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", +# longDesc = +# """ +# equation : CH3* -> CH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.962 eV + +# equation : CH3* + * -> CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.14904066645 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) entry( index = 4, @@ -131,34 +131,34 @@ facet = "211", ) -entry( - index = 5, - label = "CH4 + X + X <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", - longDesc = -""" -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.212 eV - -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.31315701955 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Cu", - facet = "111", -) +# entry( +# index = 5, +# label = "CH4 + X + X <=> HX + CH3X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", +# longDesc = +# """ +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 1.212 eV + +# equation : CH4(g) + 2.0* -> CH3* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 1.31315701955 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) entry( index = 6, @@ -266,34 +266,34 @@ facet = "111", ) -entry( - index = 11, - label = "H2O + X + X <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", - longDesc = -""" -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.215 eV - -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.358847419178 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Cu", - facet = "111", -) +# entry( +# index = 11, +# label = "H2O + X + X <=> HX + OHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", +# longDesc = +# """ +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.215 eV + +# equation : H2O(g) + 2.0* -> OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.358847419178 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Cu", +# facet = "111", +# ) entry( index = 12, diff --git a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py index e909d46e02..cee321dfa0 100644 --- a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py @@ -147,24 +147,16 @@ index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(3.75303e+16,'m^2/(mol*s)'), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", longDesc = """ -equation : CH2* -> CH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.412 eV - equation : CH2* + * -> CH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW pubId: SchumannSelectivity2018 reactionEnergy: 0.808352084743 eV - A factor estimation: A factor estimate for dissociation A factor estimated from gas-phase smiles [CH2] from Thermo library: primaryThermoLibrary and S298=46.64 cal/mol/K @@ -198,17 +190,10 @@ index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", longDesc = """ -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.962 eV - equation : CH3* + * -> CH2* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -338,17 +323,10 @@ index = 14, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.94,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTU2""", longDesc = """ -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 1.212 eV - equation : CH4(g) + 2.0* -> CH3* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -976,17 +954,10 @@ index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.303,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMg==""", longDesc = """ -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.215 eV - equation : H2O(g) + 2.0* -> OH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW diff --git a/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py index d726049236..cd04e45b35 100644 --- a/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ir-seed/reactions.py @@ -177,34 +177,34 @@ facet = "211", ) -entry( - index = 8, - label = "H2O + X + X <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", - longDesc = -""" -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.262 eV - -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.301264386871 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Ir", - facet = "111", -) +# entry( +# index = 8, +# label = "H2O + X + X <=> HX + OHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", +# longDesc = +# """ +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.262 eV + +# equation : H2O(g) + 2.0* -> OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.301264386871 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Ir", +# facet = "111", +# ) entry( index = 9, diff --git a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py index 1768b8dec5..a87166678c 100644 --- a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py @@ -528,17 +528,10 @@ index = 23, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.679,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4MQ==""", longDesc = """ -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.262 eV - equation : H2O(g) + 2.0* -> OH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW diff --git a/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py index 5606fc2fce..e008ff4e6a 100644 --- a/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pd-seed/reactions.py @@ -133,65 +133,65 @@ facet = "211", ) -entry( - index = 6, - label = "CH3X + X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", - longDesc = -""" -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.325 eV - -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.285073612758 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Pd", - facet = "111", -) - -entry( - index = 7, - label = "CH4 + X + X <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", - longDesc = -""" -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.525 eV - -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.278231514079 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Pd", - facet = "111", -) +# entry( +# index = 6, +# label = "CH3X + X <=> HX + CH2X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", +# longDesc = +# """ +# equation : CH3* -> CH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.325 eV + +# equation : CH3* + * -> CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.285073612758 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) + +# entry( +# index = 7, +# label = "CH4 + X + X <=> HX + CH3X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", +# longDesc = +# """ +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.525 eV + +# equation : CH4(g) + 2.0* -> CH3* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.278231514079 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) entry( index = 8, @@ -322,34 +322,34 @@ facet = "211", ) -entry( - index = 14, - label = "H2O + X + X <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", - longDesc = -""" -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.542 eV - -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.219558597761 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Pd", - facet = "111", -) +# entry( +# index = 14, +# label = "H2O + X + X <=> HX + OHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", +# longDesc = +# """ +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.542 eV + +# equation : H2O(g) + 2.0* -> OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.219558597761 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Pd", +# facet = "111", +# ) entry( index = 15, diff --git a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py index 082cb736f2..8a80fd0178 100644 --- a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py @@ -439,17 +439,10 @@ index = 19, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", longDesc = """ -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.325 eV - equation : CH3* + * -> CH2* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -470,17 +463,10 @@ index = 20, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM3""", longDesc = """ -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.525 eV - equation : CH4(g) + 2.0* -> CH3* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -873,17 +859,10 @@ index = 38, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.182,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQwMA==""", longDesc = """ -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.542 eV - equation : H2O(g) + 2.0* -> OH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW diff --git a/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py index ef3a7a2ece..c48b0f893f 100644 --- a/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Rh-seed/reactions.py @@ -133,36 +133,36 @@ facet = "211", ) -entry( - index = 6, - label = "X + CHX <=> CX + HX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", - longDesc = -""" -equation : CH* + * -> C* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: YangIntrinsic2016 -reactionEnergy: 0.459500019555 eV - -equation : CH* -> C* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.424 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Rh", - facet = "111", -) +# entry( +# index = 6, +# label = "X + CHX <=> CX + HX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", +# longDesc = +# """ +# equation : CH* + * -> C* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: YangIntrinsic2016 +# reactionEnergy: 0.459500019555 eV + +# equation : CH* -> C* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.424 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) entry( index = 7, @@ -184,36 +184,36 @@ facet = "211", ) -entry( - index = 8, - label = "CH3X + X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", - longDesc = -""" -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.17 eV - -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.179012545617 eV - - -A factor estimation: -A factor estimate for dissociation -A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Rh", - facet = "111", -) +# entry( +# index = 8, +# label = "CH3X + X <=> HX + CH2X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", +# longDesc = +# """ +# equation : CH3* -> CH2* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.17 eV + +# equation : CH3* + * -> CH2* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.179012545617 eV + + +# A factor estimation: +# A factor estimate for dissociation +# A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) entry( index = 9, @@ -236,34 +236,34 @@ facet = "211", ) -entry( - index = 10, - label = "CH4 + X + X <=> HX + CH3X", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", - longDesc = -""" -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.52 eV - -equation : CH4(g) + 2.0* -> CH3* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.303046392452 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Rh", - facet = "111", -) +# entry( +# index = 10, +# label = "CH4 + X + X <=> HX + CH3X", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", +# longDesc = +# """ +# equation : CH4(g) -> CH3* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.52 eV + +# equation : CH4(g) + 2.0* -> CH3* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: 0.303046392452 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) entry( index = 11, @@ -394,34 +394,34 @@ facet = "211", ) -entry( - index = 17, - label = "H2O + X + X <=> HX + OHX", - degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K'))]), - shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", - longDesc = -""" -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.111 eV - -equation : H2O(g) + 2.0* -> OH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: -0.11905627232 eV - - -Could not determine reaction type estimating A = kb/298/h = 6.21e+12 -A/=2.483e-5 mol/m^2 (Pt111 site density) -""", - metal = "Rh", - facet = "111", -) +# entry( +# index = 17, +# label = "H2O + X + X <=> HX + OHX", +# degeneracy = 1.0, +# duplicate = True, +# kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K'))]), +# shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", +# longDesc = +# """ +# equation : H2O(g) -> OH* + H* +# dft_code : DACAPO +# dftFunctional : RPBE +# pubId: WangUniversal2011 +# reactionEnergy: 0.111 eV + +# equation : H2O(g) + 2.0* -> OH* + H* +# dft_code : Quantum ESPRESSO 5.1 +# dftFunctional : BEEF-vdW +# pubId: SchumannSelectivity2018 +# reactionEnergy: -0.11905627232 eV + + +# Could not determine reaction type estimating A = kb/298/h = 6.21e+12 +# A/=2.483e-5 mol/m^2 (Pt111 site density) +# """, +# metal = "Rh", +# facet = "111", +# ) entry( index = 18, diff --git a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py index bb0f491e4d..3a25c1f9d4 100644 --- a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py @@ -438,8 +438,7 @@ index = 19, label = "X + CHX <=> CX + HX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.54179e+16,'m^2/(mol*s)'), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", longDesc = """ @@ -449,13 +448,6 @@ pubId: YangIntrinsic2016 reactionEnergy: 0.459500019555 eV -equation : CH* -> C* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.424 eV - - A factor estimation: A factor estimate for dissociation A factor estimated from gas-phase smiles [CH] from Thermo library: DFT_QCI_thermo and S298=43.64 cal/mol/K @@ -558,17 +550,10 @@ index = 24, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", longDesc = """ -equation : CH3* -> CH2* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.17 eV - equation : CH3* + * -> CH2* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -652,17 +637,10 @@ index = 28, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.08,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTMz""", longDesc = """ -equation : CH4(g) -> CH3* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.52 eV - equation : CH4(g) + 2.0* -> CH3* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW @@ -1312,17 +1290,10 @@ index = 58, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - duplicate = True, - kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.845,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K'))]), + kinetics = SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM5MA==""", longDesc = """ -equation : H2O(g) -> OH* + H* -dft_code : DACAPO -dftFunctional : RPBE -pubId: WangUniversal2011 -reactionEnergy: 0.111 eV - equation : H2O(g) + 2.0* -> OH* + H* dft_code : Quantum ESPRESSO 5.1 dftFunctional : BEEF-vdW From 25d5b349371b579d55841ac66aa113d77e609b2e Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Mon, 26 Jul 2021 12:09:17 -0400 Subject: [PATCH 11/11] removed metal and facet from surface thermo group entries Since we now consider metal attrs when descending the tree, these need to be removed from thermo group entries --- input/thermo/groups/adsorptionNi111.py | 62 ++--- input/thermo/groups/adsorptionPt111.py | 302 ++++++------------------- 2 files changed, 92 insertions(+), 272 deletions(-) diff --git a/input/thermo/groups/adsorptionNi111.py b/input/thermo/groups/adsorptionNi111.py index aeda5f7874..2249c69685 100644 --- a/input/thermo/groups/adsorptionNi111.py +++ b/input/thermo/groups/adsorptionNi111.py @@ -2,6 +2,8 @@ # encoding: utf-8 name = "Surface Adsorption Corrections Ni(111)" +metal = 'Ni' +facet = '111' shortDesc = u"Surface adsorption Ni(111), Goldsmith 2016" longDesc = u""" Changes due to adsorbing on a surface. @@ -23,9 +25,7 @@ x *********** This node should be empty, ensuring that one of the nodes below is used. -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -48,9 +48,7 @@ x <--(single, double, triple, or quadruple bond) ******** Data made up. Do not use! -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -78,9 +76,7 @@ This binds too strongly and won't desorb until ~2500K, so we're trying -2 kcal/mol and -15 cal/mol/K -""", - metal = "Ni", - facet = "111", +""" ) @@ -99,9 +95,7 @@ C x *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -118,9 +112,7 @@ O x *********** -""", - metal = "Ni", - facet = "111", +""" ) @@ -144,9 +136,7 @@ R-C ||| *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -170,9 +160,7 @@ R-C-R || *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -199,9 +187,7 @@ R-C-R | *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -222,9 +208,7 @@ R2-C-R2 : *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -243,9 +227,7 @@ R-O-R : *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -269,9 +251,7 @@ R--C--R || | *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -322,9 +302,7 @@ R2--C--R | | *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -407,9 +385,7 @@ R-C-OR | *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -433,9 +409,7 @@ O-R : *********** -""", - metal = "Ni", - facet = "111", +""" ) entry( @@ -461,9 +435,7 @@ RO--C--R || | *********** -""", - metal = "Ni", - facet = "111", +""" ) tree( diff --git a/input/thermo/groups/adsorptionPt111.py b/input/thermo/groups/adsorptionPt111.py index b43cbf25d0..a89a608f7f 100755 --- a/input/thermo/groups/adsorptionPt111.py +++ b/input/thermo/groups/adsorptionPt111.py @@ -3,6 +3,8 @@ name = "Surface Adsorption Corrections Pt(111)" shortDesc = u"Surface adsorption Pt(111), Blondal 2018" +metal = 'Pt' +facet = '111' longDesc = u""" Changes due to adsorbing on a surface. Here, Pt(111) @@ -35,9 +37,7 @@ do not like that. It should be OK, because things would check the tree in order, and if there *was* a bond it would match either R*bidentate or R*single_chemisorbed and thus not R*vdW. -""", - metal = "Pt", - facet = "111", +""" ) #entry( @@ -123,9 +123,7 @@ RO-R : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -153,9 +151,7 @@ O | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -184,9 +180,7 @@ RO-OR : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -213,9 +207,7 @@ O--O | | ***** ***** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -244,9 +236,7 @@ O | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -271,9 +261,7 @@ O || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -303,9 +291,7 @@ O | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -336,9 +322,7 @@ O | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -366,9 +350,7 @@ R2N-R : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -394,9 +376,7 @@ NR2 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -422,9 +402,7 @@ NR || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -449,9 +427,7 @@ N ||| *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -481,9 +457,7 @@ R2N-OR : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -510,9 +484,7 @@ RN=O : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -540,9 +512,7 @@ R-N-OR | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -570,9 +540,7 @@ N | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -599,9 +567,7 @@ N--O || | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -630,9 +596,7 @@ N || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -663,9 +627,7 @@ R2N-NR2 : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -693,9 +655,7 @@ RN=NR : *********** -""", - metal = "Pt", - facet = "111", +""" ) @@ -752,9 +712,7 @@ R-N-NR2 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -783,9 +741,7 @@ N | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -815,9 +771,7 @@ N || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -846,9 +800,7 @@ RN--NR | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -878,9 +830,7 @@ R-N-CR3 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -910,9 +860,7 @@ N | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -943,9 +891,7 @@ N || *********** -""", - metal = "Pt", - facet = "111", +""" ) ### Leads to AtomTypeError: Unable to determine atom type for atom O-, which has 3 single bonds, 0 double bonds to C, 0 double bonds to O, 0 double bonds to S, 0 triple bonds, 0 benzene bonds, 0 lone pairs, and 2 charge. @@ -1001,9 +947,7 @@ C |||| *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1030,9 +974,7 @@ C--C | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1063,9 +1005,7 @@ Because the C atom bonded to the surface only has one ligand not two, it is not a child of the C=*R2 node -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1096,9 +1036,7 @@ C ||| *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1126,9 +1064,7 @@ C ||| *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1157,9 +1093,7 @@ R-C--C-R || || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1186,9 +1120,7 @@ R-C-R || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1219,9 +1151,7 @@ R2C--CR2 | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1248,9 +1178,7 @@ CR3 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1283,9 +1211,7 @@ R3C-CR3 : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1315,9 +1241,7 @@ R3C-R : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1344,9 +1268,7 @@ C==N || | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1375,9 +1297,7 @@ C || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1407,9 +1327,7 @@ C ||| *********** -""", - metal = "Pt", - facet = "111", +""" ) @@ -1470,9 +1388,7 @@ C ||| *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1502,9 +1418,7 @@ R2C--CR | || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1537,9 +1451,7 @@ R-C-CR3 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1569,9 +1481,7 @@ R2C=NR : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1603,9 +1513,7 @@ R-C-NR2 | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1633,9 +1541,7 @@ R2C=O : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1666,9 +1572,7 @@ R-C-OR | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1700,9 +1604,7 @@ R3C-NR2 : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1733,9 +1635,7 @@ R3C-OR : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1763,9 +1663,7 @@ RC--C | || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1796,9 +1694,7 @@ C-R | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1830,9 +1726,7 @@ C-R || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1860,9 +1754,7 @@ RC#N : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1892,9 +1784,7 @@ C--N || || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1924,9 +1814,7 @@ C-R | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1955,9 +1843,7 @@ RC--NR || | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -1988,9 +1874,7 @@ C-R || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2019,9 +1903,7 @@ C=O | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2051,9 +1933,7 @@ C--O || | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2083,9 +1963,7 @@ C-R || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2138,9 +2016,7 @@ H298=(-48.58, 'kcal/mol'), S298=(-38.17, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """, - metal = "Pt", - facet = "111", + shortDesc=u"""Average of C-*R3, N-*R2 and O-*R thermo. """ ) entry( @@ -2214,9 +2090,7 @@ H298=(-45.455, 'kcal/mol'), S298=(-43.39, 'cal/(mol*K)'), ), - shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """, - metal = "Pt", - facet = "111", + shortDesc=u"""Average of C-*R2C-*R2, C=*RN-*R, C=*RO-* and N-*RN-*R thermo. """ ) entry( @@ -2233,9 +2107,7 @@ H298=(-7.937, 'kcal/mol'), S298=(-20.48, 'cal/(mol*K)'), ), - shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """, - metal = "Pt", - facet = "111", + shortDesc=u"""Average of (CR4)*, (NR3)* and (OR2)* thermo. """ ) entry( @@ -2249,9 +2121,7 @@ 4 O u0 p2 c0 {2,[S,D]} {3,[S,D]} """, thermo=u'N=*O-*', - longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""", - metal = "Pt", - facet = "111", + longDesc=u"""Is there really any way to do N*O* besides N=*O-* ?""" ) #entry( @@ -2295,8 +2165,6 @@ 2 N u0 p1 {1,T} """, thermo=u'N*', - metal = "Pt", - facet = "111", ) entry( index = 80, @@ -2311,8 +2179,6 @@ """, thermo=u'(CR2CR)*', longDesc=u"""Perhaps should be an average?""", - metal = "Pt", - facet = "111", ) entry( @@ -2326,8 +2192,6 @@ 4 R u0 {2,S} """, thermo=u'(CRN)*', - metal = "Pt", - facet = "111", ) entry( @@ -2341,9 +2205,7 @@ 4 R u0 {2,S} """, thermo=u'(NRO)*', - longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""", - metal = "Pt", - facet = "111", + longDesc=u"""Parent of (RN=O)* and (RN=NR)*. Should it be an average?""" ) entry( @@ -2371,9 +2233,7 @@ RN--N | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2402,9 +2262,7 @@ RC#CR : *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2433,9 +2291,7 @@ R2C--N | || *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2465,9 +2321,7 @@ R2C--NR | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2498,9 +2352,7 @@ Because the C atom bonded to the surface only has one ligand not two, it is not a child of the C=*R2 node -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2530,9 +2382,7 @@ R2C--O | | *********** -""", - metal = "Pt", - facet = "111", +""" ) entry( @@ -2559,8 +2409,6 @@ : *********** """, - metal = "Pt", - facet = "111", )