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", +# ) +