From 8757c708105edb86583e1dba7552d889a944974f Mon Sep 17 00:00:00 2001 From: davidfarinajr Date: Wed, 23 Jun 2021 17:27:16 -0400 Subject: [PATCH] changes reactions involving 2 surface sites and gas spcs from arrh to sticking --- .../Surface/cathub/Ag/dictionary.txt | 502 ++++++++------- .../libraries/Surface/cathub/Ag/reactions.py | 355 ++++------- .../Surface/cathub/Au/dictionary.txt | 202 +++--- .../libraries/Surface/cathub/Au/reactions.py | 181 ++---- .../Surface/cathub/Co/dictionary.txt | 146 +++-- .../libraries/Surface/cathub/Co/reactions.py | 75 +-- .../Surface/cathub/Cu/dictionary.txt | 590 +++++++++-------- .../libraries/Surface/cathub/Cu/reactions.py | 396 ++++-------- .../Surface/cathub/Fe/dictionary.txt | 32 +- .../libraries/Surface/cathub/Fe/reactions.py | 54 +- .../Surface/cathub/Ir/dictionary.txt | 352 +++++----- .../libraries/Surface/cathub/Ir/reactions.py | 181 ++---- .../Surface/cathub/Ni/dictionary.txt | 250 ++++---- .../libraries/Surface/cathub/Ni/reactions.py | 109 +--- .../Surface/cathub/Pd/dictionary.txt | 478 +++++++------- .../libraries/Surface/cathub/Pd/reactions.py | 311 +++------ .../Surface/cathub/Pt/dictionary.txt | 4 - .../libraries/Surface/cathub/Pt/reactions.py | 266 ++++---- .../Surface/cathub/Rh/dictionary.txt | 602 +++++++++--------- .../libraries/Surface/cathub/Rh/reactions.py | 396 ++++-------- .../Surface/cathub/Ru/dictionary.txt | 286 ++++----- .../libraries/Surface/cathub/Ru/reactions.py | 131 ++-- .../libraries/Surface/cathub/W/dictionary.txt | 18 +- .../libraries/Surface/cathub/W/reactions.py | 45 +- 24 files changed, 2523 insertions(+), 3439 deletions(-) diff --git a/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt index c83c26bd65..4dd34d1254 100644 --- a/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Ag/dictionary.txt @@ -1,24 +1,28 @@ -HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +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} -X -1 X u0 p0 c0 +HX +1 H u0 p0 c0 {2,S} +2 X 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -27,32 +31,24 @@ NH3X 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} CH2CH2X -1 C u0 p0 c0 {2,S} {3,S} {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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CCH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -63,70 +59,43 @@ CCH3X 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} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 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} +4 X u0 p0 c0 {1,D} CCHX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +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} - -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} +5 X u0 p0 c0 {1,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} CH3CH3 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -139,119 +108,123 @@ CH3CH3 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} +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 {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} -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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} -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} +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} COX -1 C u0 p0 c0 {2,D} {3,D} -2 X u0 p0 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,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} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 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} +2 H u0 p0 c0 {1,S} +3 X 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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,T} +3 X u0 p0 c0 {2,T} +4 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} 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} +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -260,44 +233,47 @@ NH3 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} +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} 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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} NO multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u1 p1 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} +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,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} +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -306,114 +282,134 @@ H2OX 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} +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} 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} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} CH3CHOX -1 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 CHCOX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} CH2COX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,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} -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} +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + CHCHX -1 C u0 p0 c0 {2,S} {3,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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} 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} +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} diff --git a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py index 4ac94e534c..e493eed396 100644 --- a/input/kinetics/libraries/Surface/cathub/Ag/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ag/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=5.64417e+11, n=0, Ea=(7.59058,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDY1""", longDesc = """ @@ -20,8 +20,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", @@ -90,28 +89,8 @@ facet = "211", ) -# entry( -# index = 4, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.31,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjQ2""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: 0.03 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ag", -# facet = "100", -# ) - entry( - index = 5, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.57,'eV/molecule'), T0=(1,'K')), @@ -131,7 +110,7 @@ ) entry( - index = 6, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.53029,'eV/molecule'), T0=(1,'K')), @@ -151,7 +130,7 @@ ) entry( - index = 7, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), @@ -171,7 +150,7 @@ ) entry( - index = 8, + index = 7, label = "CCHX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16,'eV/molecule'), T0=(1,'K')), @@ -191,11 +170,11 @@ ) entry( - index = 9, + index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODk3""", longDesc = """ @@ -205,6 +184,13 @@ pubId: WangUniversal2011 reactionEnergy: 1.684 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 2.11357453658 eV + A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) """, metal = "Ag", @@ -212,7 +198,7 @@ ) entry( - index = 10, + index = 9, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98,'eV/molecule'), T0=(1,'K')), @@ -232,7 +218,7 @@ ) entry( - index = 11, + index = 10, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.10063,'eV/molecule'), T0=(1,'K')), @@ -252,10 +238,10 @@ ) entry( - index = 12, + index = 11, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=585.349, n=0, Ea=(2.24261,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE5""", longDesc = """ @@ -264,18 +250,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 13, + index = 12, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=88156.1, n=0, Ea=(3.539,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIy""", longDesc = """ @@ -284,15 +269,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 14, + index = 13, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02,'eV/molecule'), T0=(1,'K')), @@ -312,7 +296,7 @@ ) entry( - index = 15, + index = 14, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), @@ -332,7 +316,7 @@ ) entry( - index = 16, + index = 15, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.33325,'eV/molecule'), T0=(1,'K')), @@ -352,28 +336,7 @@ ) 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, + index = 16, 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')), @@ -393,10 +356,10 @@ ) entry( - index = 19, + index = 17, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3993.12, n=0, Ea=(2.739,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkz""", longDesc = """ @@ -405,15 +368,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 20, + index = 18, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.422,'eV/molecule'), T0=(1,'K')), @@ -433,7 +395,7 @@ ) entry( - index = 21, + index = 19, 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')), @@ -453,10 +415,10 @@ ) entry( - index = 22, + index = 20, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=81.582, n=0, Ea=(1.73317,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzOA==""", longDesc = """ @@ -465,15 +427,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 23, + index = 21, 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')), @@ -493,7 +454,7 @@ ) entry( - index = 24, + index = 22, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -514,7 +475,7 @@ ) entry( - index = 25, + index = 23, 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')), @@ -534,7 +495,7 @@ ) entry( - index = 26, + index = 24, 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')), @@ -554,7 +515,7 @@ ) entry( - index = 27, + index = 25, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -575,7 +536,7 @@ ) entry( - index = 28, + index = 26, 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')), @@ -595,7 +556,7 @@ ) entry( - index = 29, + index = 27, 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')), @@ -615,7 +576,7 @@ ) entry( - index = 30, + index = 28, 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')), @@ -635,7 +596,7 @@ ) entry( - index = 31, + index = 29, 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')), @@ -655,10 +616,10 @@ ) entry( - index = 32, + index = 30, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=676.437, n=0, Ea=(2.28,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5Ng==""", longDesc = """ @@ -667,15 +628,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 33, + index = 31, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -696,7 +656,7 @@ ) entry( - index = 34, + index = 32, 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')), @@ -716,7 +676,7 @@ ) entry( - index = 35, + index = 33, 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')), @@ -736,7 +696,7 @@ ) entry( - index = 36, + index = 34, 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')), @@ -756,10 +716,10 @@ ) entry( - index = 37, + index = 35, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=14647.6, n=0, Ea=(3.075,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1MQ==""", longDesc = """ @@ -768,15 +728,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 38, + index = 36, 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')), @@ -796,10 +755,10 @@ ) entry( - index = 39, + index = 37, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=177549, n=0, Ea=(3.72,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1OA==""", longDesc = """ @@ -808,15 +767,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 40, + index = 38, 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')), @@ -836,7 +794,7 @@ ) entry( - index = 41, + index = 39, 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')), @@ -856,10 +814,10 @@ ) entry( - index = 42, + index = 40, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4.19809e+07, n=0, Ea=(5.133,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2Mg==""", longDesc = """ @@ -868,15 +826,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 43, + index = 41, 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')), @@ -896,28 +853,7 @@ ) 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, + index = 42, 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')), @@ -937,7 +873,7 @@ ) entry( - index = 46, + index = 43, 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')), @@ -957,7 +893,7 @@ ) entry( - index = 47, + index = 44, 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')), @@ -977,10 +913,10 @@ ) entry( - index = 48, + index = 45, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=11.2075, n=0, Ea=(1.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4NA==""", longDesc = """ @@ -989,18 +925,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 49, + index = 46, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.29,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5MA==""", longDesc = """ @@ -1009,15 +944,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "211", ) entry( - index = 50, + index = 47, 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')), @@ -1037,27 +971,7 @@ ) entry( -# index = 51, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.330653,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246MjQwMQ==""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : Quantum ESPRESSO 5.1 -# dftFunctional : RPBE -# pubId: TangNickel--silver2014 -# reactionEnergy: -0.243718362 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ag", -# facet = "111", -# ) - -entry( - index = 52, + index = 48, 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')), @@ -1077,7 +991,7 @@ ) entry( - index = 53, + index = 49, 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')), @@ -1097,7 +1011,7 @@ ) entry( - index = 54, + index = 50, 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')), @@ -1117,7 +1031,7 @@ ) entry( - index = 55, + index = 51, 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')), @@ -1137,7 +1051,7 @@ ) entry( - index = 56, + index = 52, 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')), @@ -1157,7 +1071,7 @@ ) entry( - index = 57, + index = 53, 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')), @@ -1177,28 +1091,7 @@ ) 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, + index = 54, 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')), @@ -1218,7 +1111,7 @@ ) entry( - index = 60, + index = 55, 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')), @@ -1238,7 +1131,7 @@ ) entry( - index = 61, + 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=(1.51707,'eV/molecule'), T0=(1,'K')), @@ -1258,10 +1151,10 @@ ) entry( - index = 62, + 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=(1.56421,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=42.438, n=0, Ea=(1.56421,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTM=""", longDesc = """ @@ -1270,15 +1163,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 63, + index = 58, 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')), @@ -1298,7 +1190,7 @@ ) entry( - index = 64, + index = 59, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.01192,'eV/molecule'), T0=(1,'K')), @@ -1318,11 +1210,10 @@ ) entry( - index = 65, + 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=(1.73436,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=81.9584, n=0, Ea=(1.73436,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTE=""", longDesc = """ @@ -1331,19 +1222,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 66, + 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=(2.5497,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1920.01, n=0, Ea=(2.5497,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTc=""", longDesc = """ @@ -1352,15 +1241,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 67, + index = 62, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61146,'eV/molecule'), T0=(1,'K')), @@ -1380,7 +1268,7 @@ ) entry( - index = 68, + index = 63, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83906,'eV/molecule'), T0=(1,'K')), @@ -1400,10 +1288,10 @@ ) entry( - index = 69, + index = 64, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=400.976, n=0, Ea=(2.14481,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzU=""", longDesc = """ @@ -1412,15 +1300,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 70, + index = 65, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.27158,'eV/molecule'), T0=(1,'K')), @@ -1440,7 +1327,7 @@ ) entry( - index = 71, + index = 66, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.418512,'eV/molecule'), T0=(1,'K')), @@ -1460,10 +1347,10 @@ ) entry( - index = 72, + index = 67, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=336910, n=0, Ea=(3.8856,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM4""", longDesc = """ @@ -1472,18 +1359,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 73, + index = 68, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=944.47, n=0, Ea=(2.36629,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTM5""", longDesc = """ @@ -1492,15 +1378,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ag", facet = "111", ) entry( - index = 74, + index = 69, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.31974,'eV/molecule'), T0=(1,'K')), @@ -1520,7 +1405,7 @@ ) entry( - index = 75, + index = 70, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60592,'eV/molecule'), T0=(1,'K')), @@ -1540,7 +1425,7 @@ ) entry( - index = 76, + index = 71, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.02521,'eV/molecule'), T0=(1,'K')), @@ -1560,7 +1445,7 @@ ) entry( - index = 77, + index = 72, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.83628,'eV/molecule'), T0=(1,'K')), @@ -1580,7 +1465,7 @@ ) entry( - index = 78, + index = 73, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.16572,'eV/molecule'), T0=(1,'K')), @@ -1600,7 +1485,7 @@ ) entry( - index = 79, + index = 74, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.2717,'eV/molecule'), T0=(1,'K')), @@ -1620,7 +1505,7 @@ ) entry( - index = 80, + index = 75, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.04408,'eV/molecule'), T0=(1,'K')), @@ -1640,7 +1525,7 @@ ) entry( - index = 81, + index = 76, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75595,'eV/molecule'), T0=(1,'K')), @@ -1660,7 +1545,7 @@ ) entry( - index = 82, + index = 77, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.17162,'eV/molecule'), T0=(1,'K')), @@ -1680,7 +1565,7 @@ ) entry( - index = 83, + index = 78, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.65341,'eV/molecule'), T0=(1,'K')), @@ -1700,7 +1585,7 @@ ) entry( - index = 84, + index = 79, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.8211,'eV/molecule'), T0=(1,'K')), @@ -1720,7 +1605,7 @@ ) entry( - index = 85, + index = 80, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9515,'eV/molecule'), T0=(1,'K')), @@ -1740,7 +1625,7 @@ ) entry( - index = 86, + index = 81, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.52272,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt index 1e6c0e5613..0403b52cee 100644 --- a/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Au/dictionary.txt @@ -1,24 +1,28 @@ -HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +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} -X -1 X u0 p0 c0 +HX +1 H u0 p0 c0 {2,S} +2 X 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -27,32 +31,24 @@ NH3X 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} CH2CH2X -1 C u0 p0 c0 {2,S} {3,S} {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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CCH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -63,62 +59,36 @@ CCH3X 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} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 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} +4 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} +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} - -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} +5 X u0 p0 c0 {1,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} CH3CH3 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -131,12 +101,12 @@ CH3CH3 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} +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 {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} @@ -152,27 +122,38 @@ CH4 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} COX -1 C u0 p0 c0 {2,D} {3,D} -2 X u0 p0 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,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} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 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} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -182,17 +163,17 @@ NH3 NO multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u1 p1 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} +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} H2O 1 O u0 p2 c0 {2,S} {3,S} @@ -206,20 +187,35 @@ H2OX 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} +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} H2 1 H u0 p0 c0 {2,S} 2 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 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + CHCHX -1 C u0 p0 c0 {2,S} {3,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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} + +CCHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +5 X u0 p0 c0 {2,T} diff --git a/input/kinetics/libraries/Surface/cathub/Au/reactions.py b/input/kinetics/libraries/Surface/cathub/Au/reactions.py index 0f2d08aa51..bb1ae1b6d1 100644 --- a/input/kinetics/libraries/Surface/cathub/Au/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Au/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.21069e+14, n=0, Ea=(8.9784,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDI5""", longDesc = """ @@ -20,8 +20,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "211", @@ -90,48 +89,8 @@ facet = "211", ) -# entry( -# index = 4, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.27,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTc4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.27 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Au", -# facet = "100", -# ) - -# entry( -# index = 5, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.37,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjQ5""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.1 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Au", -# facet = "111", -# ) - entry( - index = 6, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.58,'eV/molecule'), T0=(1,'K')), @@ -151,7 +110,7 @@ ) entry( - index = 7, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.50654,'eV/molecule'), T0=(1,'K')), @@ -171,7 +130,7 @@ ) entry( - index = 8, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.35,'eV/molecule'), T0=(1,'K')), @@ -191,7 +150,7 @@ ) entry( - index = 9, + index = 7, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1,'eV/molecule'), T0=(1,'K')), @@ -211,7 +170,7 @@ ) entry( - index = 10, + index = 8, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.61,'eV/molecule'), T0=(1,'K')), @@ -231,7 +190,7 @@ ) entry( - index = 11, + index = 9, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.43073,'eV/molecule'), T0=(1,'K')), @@ -251,10 +210,10 @@ ) entry( - index = 12, + index = 10, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=101.369, n=0, Ea=(1.78931,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE3""", longDesc = """ @@ -263,18 +222,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "211", ) entry( - index = 13, + index = 11, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=483525, n=0, Ea=(3.979,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIz""", longDesc = """ @@ -283,15 +241,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "211", ) entry( - index = 14, + index = 12, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11325,'eV/molecule'), T0=(1,'K')), @@ -311,10 +268,10 @@ ) entry( - index = 15, + index = 13, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=557.483, n=0, Ea=(2.23,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTYw""", longDesc = """ @@ -323,15 +280,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 16, + index = 14, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.5,'eV/molecule'), T0=(1,'K')), @@ -351,7 +307,7 @@ ) entry( - index = 17, + index = 15, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.53,'eV/molecule'), T0=(1,'K')), @@ -371,7 +327,7 @@ ) entry( - index = 18, + index = 16, label = "OCHX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.41764,'eV/molecule'), T0=(1,'K')), @@ -391,10 +347,10 @@ ) entry( - index = 19, + index = 17, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=47658.9, n=0, Ea=(3.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTk1""", longDesc = """ @@ -403,15 +359,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 20, + index = 18, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.236,'eV/molecule'), T0=(1,'K')), @@ -431,7 +386,7 @@ ) entry( - index = 21, + index = 19, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -452,7 +407,7 @@ ) entry( - index = 22, + index = 20, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -473,10 +428,10 @@ ) entry( - index = 23, + index = 21, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=188.735, n=0, Ea=(1.95,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE5MQ==""", longDesc = """ @@ -485,15 +440,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "211", ) entry( - index = 24, + index = 22, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -514,10 +468,10 @@ ) entry( - index = 25, + index = 23, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=93784.5, n=0, Ea=(3.555,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM1Ng==""", longDesc = """ @@ -526,15 +480,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 26, + index = 24, label = "NOX + X <=> NX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.6,'eV/molecule'), T0=(1,'K')), @@ -554,7 +507,7 @@ ) entry( - index = 27, + index = 25, label = "OCHX <=> OX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(4.622,'eV/molecule'), T0=(1,'K')), @@ -574,10 +527,10 @@ ) entry( - index = 28, + index = 26, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=6.42456e+07, n=0, Ea=(5.243,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM2NA==""", longDesc = """ @@ -586,15 +539,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "211", ) entry( - index = 29, + index = 27, label = "COX + X <=> CX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(5.61,'eV/molecule'), T0=(1,'K')), @@ -614,10 +566,10 @@ ) entry( - index = 30, + index = 28, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=226.365, n=0, Ea=(1.997,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTQxMA==""", longDesc = """ @@ -626,15 +578,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 31, + index = 29, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.023,'eV/molecule'), T0=(1,'K')), @@ -654,10 +605,10 @@ ) entry( - index = 32, + index = 30, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.48939e+06, n=0, Ea=(4.26984,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgy""", longDesc = """ @@ -666,18 +617,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 33, + index = 31, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=274.857, n=0, Ea=(2.04718,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MTgz""", longDesc = """ @@ -686,15 +636,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Au", facet = "111", ) entry( - index = 34, + index = 32, label = "CCX <=> CX + CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.98702,'eV/molecule'), T0=(1,'K')), @@ -714,7 +663,7 @@ ) entry( - index = 35, + index = 33, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.18554,'eV/molecule'), T0=(1,'K')), @@ -734,7 +683,7 @@ ) entry( - index = 36, + index = 34, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.1934,'eV/molecule'), T0=(1,'K')), @@ -754,7 +703,7 @@ ) entry( - index = 37, + index = 35, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.99526,'eV/molecule'), T0=(1,'K')), @@ -774,7 +723,7 @@ ) entry( - index = 38, + index = 36, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.96171,'eV/molecule'), T0=(1,'K')), @@ -794,7 +743,7 @@ ) entry( - index = 39, + index = 37, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.68195,'eV/molecule'), T0=(1,'K')), @@ -814,7 +763,7 @@ ) entry( - index = 40, + index = 38, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.16988,'eV/molecule'), T0=(1,'K')), @@ -834,7 +783,7 @@ ) entry( - index = 41, + index = 39, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3.68796,'eV/molecule'), T0=(1,'K')), @@ -854,7 +803,7 @@ ) entry( - index = 42, + index = 40, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.51279,'eV/molecule'), T0=(1,'K')), @@ -874,7 +823,7 @@ ) entry( - index = 43, + index = 41, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.46076,'eV/molecule'), T0=(1,'K')), @@ -894,7 +843,7 @@ ) entry( - index = 44, + index = 42, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(2.1243,'eV/molecule'), T0=(1,'K')), @@ -914,7 +863,7 @@ ) entry( - index = 45, + index = 43, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.80423,'eV/molecule'), T0=(1,'K')), @@ -934,7 +883,7 @@ ) entry( - index = 46, + index = 44, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.90466,'eV/molecule'), T0=(1,'K')), @@ -954,7 +903,7 @@ ) entry( - index = 47, + index = 45, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.11764,'eV/molecule'), T0=(1,'K')), @@ -974,7 +923,7 @@ ) entry( - index = 48, + index = 46, label = "CCHX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.69633,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt index 9d87ec3c69..77a39e0a35 100644 --- a/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Co/dictionary.txt @@ -10,19 +10,19 @@ NX 2 X u0 p0 c0 {1,T} HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -42,124 +42,120 @@ C2H6 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} +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 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X 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} +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} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CH2X -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 X u0 p0 c0 {1,D} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} 6 X u0 p0 c0 {2,T} CHCX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} 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} +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 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} - -CHX -1 C u0 p0 c0 {2,T} {3,S} -2 X u0 p0 c0 {1,T} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} 3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} -NO -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} 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} +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} -H +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NO multiplicity 2 -1 H u1 p0 c0 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} -CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +CHX +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CO2 -1 O u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} diff --git a/input/kinetics/libraries/Surface/cathub/Co/reactions.py b/input/kinetics/libraries/Surface/cathub/Co/reactions.py index d211b98735..6e2a850b90 100644 --- a/input/kinetics/libraries/Surface/cathub/Co/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Co/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=188.925, n=0, Ea=(1.95026,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDc3""", longDesc = """ @@ -20,8 +20,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Co", facet = "211", @@ -91,7 +90,7 @@ index = 4, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=17.4836, n=0, Ea=(1.33496,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4MjQw""", longDesc = """ @@ -100,8 +99,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Co", facet = "111", @@ -307,48 +305,8 @@ facet = "211", ) -# entry( -# index = 15, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.2,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjMy""", -# longDesc = -# """ -# equation : H** -> ** + H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.79 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Co", -# facet = "1", -# ) - -# entry( -# index = 16, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTg4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.88 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Co", -# facet = "1", -# ) - entry( - index = 17, + index = 15, label = "NOX + X <=> NX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.5,'eV/molecule'), T0=(1,'K')), @@ -368,10 +326,10 @@ ) entry( - index = 18, + index = 16, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.253,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI1MQ==""", longDesc = """ @@ -380,18 +338,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Co", facet = "211", ) entry( - index = 19, + index = 17, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-1.655,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIwNw==""", longDesc = """ @@ -400,15 +357,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Co", facet = "211", ) entry( - index = 20, + index = 18, label = "CHCX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6,'eV/molecule'), T0=(1,'K')), @@ -428,10 +384,10 @@ ) entry( - index = 21, + index = 19, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.372,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTc5""", longDesc = """ @@ -440,8 +396,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Co", facet = "211", diff --git a/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt index 984a0cbd51..39338b3c0f 100644 --- a/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Cu/dictionary.txt @@ -10,19 +10,19 @@ NX 2 X u0 p0 c0 {1,T} HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -31,28 +31,24 @@ NH3X 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} CH2CH2X -1 C u0 p0 c0 {2,S} {3,S} {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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CCH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -63,70 +59,34 @@ CCH3X 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} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 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} +4 X u0 p0 c0 {1,D} CCHX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +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} - -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} +5 X u0 p0 c0 {1,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} CH3CH3 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -139,12 +99,12 @@ CH3CH3 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} +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 {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} @@ -153,109 +113,113 @@ CH3CH2CH3 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} -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} +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} COX -1 C u0 p0 c0 {2,D} {3,D} -2 X u0 p0 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,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} +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,T} CO2 -1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 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} +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,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} +2 H u0 p0 c0 {1,S} +3 X 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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,T} +3 X u0 p0 c0 {2,T} +4 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -264,49 +228,52 @@ NH3 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} +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} 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} +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} NO multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} NOX -1 N u0 p1 c0 {2,S} {3,D} -2 X u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -315,165 +282,194 @@ H2OX 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} +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {4,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 X u0 p0 c0 {4,S} +8 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} OCHCH2OX -1 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} +1 O u0 p2 c0 {3,S} {8,S} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {5,S} +5 H u0 p0 c0 {4,S} +6 X u0 p0 c0 {3,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} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} +5 X u0 p0 c0 {3,S} +6 X u0 p0 c0 {4,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} +COOHX +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} 4 H u0 p0 c0 {1,S} -5 X u0 p0 c0 {2,S} +5 X u0 p0 c0 {3,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} +HCOOX +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 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} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} CH3CHOX -1 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 CHCOX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} CH2COX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,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} -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} +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + 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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} 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} +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 X u0 p0 c0 {1,T} +4 X u0 p0 c0 {2,T} diff --git a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py index 815b15254a..4a38ae85f0 100644 --- a/input/kinetics/libraries/Surface/cathub/Cu/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Cu/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=2.63398e+06, n=0, Ea=(4.41723,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDE3""", longDesc = """ @@ -20,8 +20,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", @@ -90,48 +89,8 @@ facet = "211", ) -# entry( -# index = 4, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.45,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTgw""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.45 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Cu", -# facet = "111", -# ) - -# entry( -# index = 5, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.46,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjU1""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.2 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Cu", -# facet = "111", -# ) - entry( - index = 6, + index = 4, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.21,'eV/molecule'), T0=(1,'K')), @@ -151,7 +110,7 @@ ) entry( - index = 7, + index = 5, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.91665,'eV/molecule'), T0=(1,'K')), @@ -171,11 +130,11 @@ ) entry( - index = 8, + index = 6, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODQz""", longDesc = """ @@ -185,6 +144,13 @@ pubId: WangUniversal2011 reactionEnergy: 0.412 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH2* + * -> CH* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.808352084743 eV + A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) """, metal = "Cu", @@ -192,7 +158,7 @@ ) entry( - index = 9, + index = 7, label = "CCHX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.8,'eV/molecule'), T0=(1,'K')), @@ -212,11 +178,11 @@ ) entry( - index = 10, + index = 8, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.57,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODg2""", longDesc = """ @@ -226,6 +192,13 @@ pubId: WangUniversal2011 reactionEnergy: 0.962 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 1.14904066645 eV + A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) """, metal = "Cu", @@ -233,7 +206,7 @@ ) entry( - index = 11, + index = 9, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.88716,'eV/molecule'), T0=(1,'K')), @@ -253,10 +226,10 @@ ) entry( - index = 12, + index = 10, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=78.925, n=0, Ea=(1.72461,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE2""", longDesc = """ @@ -265,18 +238,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", ) entry( - index = 13, + index = 11, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=10916.7, n=0, Ea=(2.999,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIx""", longDesc = """ @@ -285,15 +257,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", ) entry( - index = 14, + index = 12, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), @@ -313,7 +284,7 @@ ) entry( - index = 15, + index = 13, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), @@ -333,28 +304,7 @@ ) 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, + index = 14, 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')), @@ -374,7 +324,7 @@ ) entry( - index = 18, + index = 15, 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')), @@ -394,10 +344,10 @@ ) entry( - index = 19, + index = 16, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=114.146, n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkw""", longDesc = """ @@ -406,15 +356,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 20, + index = 17, 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')), @@ -434,7 +383,7 @@ ) entry( - index = 21, + index = 18, 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')), @@ -454,7 +403,7 @@ ) entry( - index = 22, + index = 19, 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')), @@ -474,10 +423,10 @@ ) entry( - index = 23, + index = 20, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=15.3071, n=0, Ea=(1.30059,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNw==""", longDesc = """ @@ -486,15 +435,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", ) entry( - index = 24, + index = 21, 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')), @@ -514,7 +462,7 @@ ) entry( - index = 25, + index = 22, 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')), @@ -534,7 +482,7 @@ ) entry( - index = 26, + index = 23, 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')), @@ -554,7 +502,7 @@ ) entry( - index = 27, + index = 24, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -575,7 +523,7 @@ ) entry( - index = 28, + index = 25, 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')), @@ -595,7 +543,7 @@ ) entry( - index = 29, + index = 26, 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')), @@ -615,7 +563,7 @@ ) entry( - index = 30, + index = 27, 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')), @@ -635,7 +583,7 @@ ) entry( - index = 31, + index = 28, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -656,7 +604,7 @@ ) entry( - index = 32, + index = 29, 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')), @@ -676,7 +624,7 @@ ) entry( - index = 33, + index = 30, 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')), @@ -696,10 +644,10 @@ ) entry( - index = 34, + 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=(1.24,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=12.1089, n=0, Ea=(1.24,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3Ng==""", longDesc = """ @@ -708,15 +656,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", ) entry( - index = 35, + index = 32, 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')), @@ -736,7 +683,7 @@ ) entry( - index = 36, + index = 33, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -757,7 +704,7 @@ ) entry( - index = 37, + index = 34, 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')), @@ -777,7 +724,7 @@ ) entry( - index = 38, + index = 35, 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')), @@ -797,10 +744,10 @@ ) entry( - index = 39, + index = 36, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=14.4113, n=0, Ea=(1.285,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI5MQ==""", longDesc = """ @@ -809,15 +756,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 40, + index = 37, 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')), @@ -837,7 +783,7 @@ ) entry( - index = 41, + index = 38, 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')), @@ -857,7 +803,7 @@ ) entry( - index = 42, + index = 39, 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')), @@ -877,10 +823,10 @@ ) entry( - index = 43, + index = 40, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=995.91, n=0, Ea=(2.38,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyOA==""", longDesc = """ @@ -889,15 +835,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "211", ) entry( - index = 44, + index = 41, 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')), @@ -917,28 +862,7 @@ ) 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, + index = 42, 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')), @@ -958,7 +882,7 @@ ) entry( - index = 47, + index = 43, 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')), @@ -978,7 +902,7 @@ ) entry( - index = 48, + index = 44, 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')), @@ -998,7 +922,7 @@ ) entry( - index = 49, + index = 45, 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')), @@ -1018,7 +942,7 @@ ) entry( - index = 50, + index = 46, 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')), @@ -1038,7 +962,7 @@ ) entry( - index = 51, + index = 47, 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')), @@ -1058,7 +982,7 @@ ) entry( - index = 52, + index = 48, 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')), @@ -1078,7 +1002,7 @@ ) entry( - index = 53, + index = 49, 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')), @@ -1098,7 +1022,7 @@ ) entry( - index = 54, + index = 50, 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')), @@ -1118,10 +1042,10 @@ ) entry( - index = 55, + index = 51, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=6.03559, n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4Mw==""", longDesc = """ @@ -1130,18 +1054,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 56, + index = 52, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.44,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5Mg==""", longDesc = """ @@ -1150,15 +1073,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 57, + index = 53, 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')), @@ -1178,7 +1100,7 @@ ) entry( - index = 58, + index = 54, 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')), @@ -1198,7 +1120,7 @@ ) entry( - index = 59, + index = 55, 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')), @@ -1218,7 +1140,7 @@ ) entry( - index = 60, + index = 56, 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')), @@ -1238,28 +1160,7 @@ ) entry( - index = 61, - label = "X + CH2X <=> HX + CHX", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.28762,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NDA=""", - longDesc = -""" -equation : CH2* + * -> CH* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 0.808352084743 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 62, + index = 57, 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')), @@ -1279,7 +1180,7 @@ ) entry( - index = 63, + index = 58, 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')), @@ -1299,28 +1200,7 @@ ) entry( - index = 64, - label = "X + CH3X <=> HX + CH2X", - degeneracy = 1.0, - duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.67645,'eV/molecule'), T0=(1,'K')), - shortDesc = """cathub_id:UmVhY3Rpb246ODI3NTg=""", - longDesc = -""" -equation : CH3* + * -> CH2* + H* -dft_code : Quantum ESPRESSO 5.1 -dftFunctional : BEEF-vdW -pubId: SchumannSelectivity2018 -reactionEnergy: 1.14904066645 eV - -A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -""", - metal = "Cu", - facet = "111", -) - -entry( - index = 65, + index = 59, 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')), @@ -1340,7 +1220,7 @@ ) entry( - index = 66, + index = 60, 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')), @@ -1360,7 +1240,7 @@ ) entry( - index = 67, + 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=(1.74353,'eV/molecule'), T0=(1,'K')), @@ -1380,10 +1260,10 @@ ) entry( - index = 68, + 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=(1.14986,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=8.54433, n=0, Ea=(1.14986,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTQ=""", longDesc = """ @@ -1392,15 +1272,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 69, + index = 63, 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')), @@ -1420,7 +1299,7 @@ ) entry( - index = 70, + index = 64, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.58465,'eV/molecule'), T0=(1,'K')), @@ -1440,11 +1319,10 @@ ) entry( - index = 71, + 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=(1.32752,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=16.9876, n=0, Ea=(1.32752,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTI=""", longDesc = """ @@ -1453,19 +1331,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 72, + 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=(1.89297,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=151.372, n=0, Ea=(1.89297,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTg=""", longDesc = """ @@ -1474,15 +1350,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 73, + index = 67, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3472,'eV/molecule'), T0=(1,'K')), @@ -1502,7 +1377,7 @@ ) entry( - index = 74, + index = 68, label = "X + HCOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1699,'eV/molecule'), T0=(1,'K')), @@ -1522,10 +1397,10 @@ ) entry( - index = 75, + index = 69, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=33.5687, n=0, Ea=(1.5036,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzY=""", longDesc = """ @@ -1534,15 +1409,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 76, + index = 70, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.34269,'eV/molecule'), T0=(1,'K')), @@ -1562,7 +1436,7 @@ ) entry( - index = 77, + index = 71, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.291921,'eV/molecule'), T0=(1,'K')), @@ -1582,10 +1456,10 @@ ) entry( - index = 78, + index = 72, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=79061, n=0, Ea=(3.51085,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjkz""", longDesc = """ @@ -1594,18 +1468,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 79, + index = 73, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=414.491, n=0, Ea=(2.15338,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4Mjk0""", longDesc = """ @@ -1614,15 +1487,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Cu", facet = "111", ) entry( - index = 80, + index = 74, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.35735,'eV/molecule'), T0=(1,'K')), @@ -1642,7 +1514,7 @@ ) entry( - index = 81, + index = 75, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.24624,'eV/molecule'), T0=(1,'K')), @@ -1662,7 +1534,7 @@ ) entry( - index = 82, + index = 76, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82807,'eV/molecule'), T0=(1,'K')), @@ -1682,7 +1554,7 @@ ) entry( - index = 83, + index = 77, label = "X + CHCH2X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.66138,'eV/molecule'), T0=(1,'K')), @@ -1702,7 +1574,7 @@ ) entry( - index = 84, + index = 78, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.02293,'eV/molecule'), T0=(1,'K')), @@ -1722,7 +1594,7 @@ ) entry( - index = 85, + index = 79, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.93855,'eV/molecule'), T0=(1,'K')), @@ -1742,7 +1614,7 @@ ) entry( - index = 86, + index = 80, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.4683,'eV/molecule'), T0=(1,'K')), @@ -1762,7 +1634,7 @@ ) entry( - index = 87, + index = 81, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.84405,'eV/molecule'), T0=(1,'K')), @@ -1782,7 +1654,7 @@ ) entry( - index = 88, + index = 82, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.06802,'eV/molecule'), T0=(1,'K')), @@ -1802,7 +1674,7 @@ ) entry( - index = 89, + index = 83, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.949978,'eV/molecule'), T0=(1,'K')), @@ -1822,7 +1694,7 @@ ) entry( - index = 90, + index = 84, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.47684,'eV/molecule'), T0=(1,'K')), @@ -1842,7 +1714,7 @@ ) entry( - index = 91, + index = 85, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.44964,'eV/molecule'), T0=(1,'K')), @@ -1862,7 +1734,7 @@ ) entry( - index = 92, + index = 86, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44767,'eV/molecule'), T0=(1,'K')), @@ -1882,7 +1754,7 @@ ) entry( - index = 93, + index = 87, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.22937,'eV/molecule'), T0=(1,'K')), @@ -1902,7 +1774,7 @@ ) entry( - index = 94, + index = 88, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81452,'eV/molecule'), T0=(1,'K')), @@ -1922,7 +1794,7 @@ ) entry( - index = 95, + index = 89, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.61752,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt index dce2a126a0..39be90fb54 100644 --- a/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Fe/dictionary.txt @@ -1,29 +1,25 @@ -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 +X +1 X u0 p0 c0 + +HX +1 H u0 p0 c0 {2,S} +2 X 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} +2 H u0 p0 c0 {1,S} +3 X 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} CX 1 C u0 p0 c0 {2,Q} @@ -34,8 +30,8 @@ OX 2 X u0 p0 c0 {1,D} CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} H2O 1 O u0 p2 c0 {2,S} {3,S} diff --git a/input/kinetics/libraries/Surface/cathub/Fe/reactions.py b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py index eccb782cee..91a6d81969 100644 --- a/input/kinetics/libraries/Surface/cathub/Fe/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Fe/reactions.py @@ -67,31 +67,11 @@ facet = "211", ) -# entry( -# index = 3, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.01,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk3""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -3.01 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Fe", -# facet = "110", -# ) - entry( - index = 4, + index = 3, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.437,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.437,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIyNg==""", longDesc = """ @@ -100,18 +80,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Fe", facet = "211", ) entry( - index = 5, + index = 4, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.651,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.2406, n=0, Ea=(0.651,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM3OA==""", longDesc = """ @@ -120,30 +99,9 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, 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 index b693240e1e..cb51390e2d 100644 --- a/input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Ir/dictionary.txt @@ -16,59 +16,59 @@ CH3CH2CH3X 12 X u0 p0 c0 HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} CH3CH2CH2X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} CH3CH2CHX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} CH3CCH3X 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -83,15 +83,15 @@ CH3CCH3X 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} +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 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 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} CH3CH2CX @@ -106,38 +106,38 @@ CH3CH2CX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {9,T} -4 X u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,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} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} -9 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} N2 1 N u0 p1 c0 {2,T} @@ -148,15 +148,15 @@ NX 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -165,14 +165,10 @@ NH3X 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} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} OX 1 O u0 p2 c0 {2,D} @@ -185,22 +181,17 @@ NH3 4 H u0 p0 c0 {1,S} CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -209,110 +200,115 @@ H2OX 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} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} CHOX -1 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} CH3CHOHX -1 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} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} CH3CHOX -1 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} CH2X -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 X u0 p0 c0 {1,D} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 CHCOX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} CH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 X u0 p0 c0 {1,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} +5 X 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} 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} +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} 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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} CH3COX -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,S} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -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} @@ -332,14 +328,14 @@ C2H6 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} +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 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} CCX 1 C u0 p0 c0 {2,S} {3,T} @@ -348,55 +344,55 @@ CCX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} 6 X u0 p0 c0 {2,T} CHCHX -1 C u0 p0 c0 {2,S} {3,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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} CHCX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} CH3CX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} diff --git a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py index d6dcf87201..a58efea59a 100644 --- a/input/kinetics/libraries/Surface/cathub/Ir/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ir/reactions.py @@ -271,7 +271,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=7.01811, n=0, Ea=(1.09899,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTY5""", longDesc = """ @@ -280,8 +280,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "211", @@ -349,48 +348,8 @@ facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(3.03,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk4""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -3.03 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ir", -# facet = "100", -# ) - -# entry( -# index = 18, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.52,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjYw""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: 0.08 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ir", -# facet = "111", -# ) - entry( - index = 19, + index = 17, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.95,'eV/molecule'), T0=(1,'K')), @@ -410,7 +369,7 @@ ) entry( - index = 20, + index = 18, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -431,10 +390,10 @@ ) entry( - index = 21, + index = 19, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.01848, n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2MA==""", longDesc = """ @@ -443,15 +402,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "111", ) entry( - index = 22, + index = 20, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -472,10 +430,10 @@ ) entry( - index = 23, + index = 21, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.173,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI0OA==""", longDesc = """ @@ -484,15 +442,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "211", ) entry( - index = 24, + index = 22, label = "COX + X <=> CX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.44,'eV/molecule'), T0=(1,'K')), @@ -512,28 +469,7 @@ ) 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, + index = 23, 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')), @@ -553,7 +489,7 @@ ) entry( - index = 27, + index = 24, 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')), @@ -573,7 +509,7 @@ ) entry( - index = 28, + index = 25, 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')), @@ -593,7 +529,7 @@ ) entry( - index = 29, + index = 26, 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')), @@ -613,7 +549,7 @@ ) entry( - index = 30, + index = 27, 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')), @@ -633,7 +569,7 @@ ) entry( - index = 31, + index = 28, 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')), @@ -653,7 +589,7 @@ ) entry( - index = 32, + index = 29, 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')), @@ -673,7 +609,7 @@ ) entry( - index = 33, + index = 30, 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')), @@ -693,7 +629,7 @@ ) entry( - index = 34, + index = 31, 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')), @@ -713,7 +649,7 @@ ) entry( - index = 35, + index = 32, 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')), @@ -733,7 +669,7 @@ ) entry( - index = 36, + index = 33, 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')), @@ -753,11 +689,10 @@ ) entry( - index = 37, + index = 34, 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')), + kinetics = StickingCoefficient(A=1.57604, n=0, Ea=(0.712869,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDg=""", longDesc = """ @@ -766,18 +701,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "111", ) entry( - index = 38, + index = 35, label = "X + X + CH4 <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.89128, n=0, Ea=(0.946526,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTQ=""", longDesc = """ @@ -786,15 +720,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "111", ) entry( - index = 39, + index = 36, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.534351,'eV/molecule'), T0=(1,'K')), @@ -814,7 +747,7 @@ ) entry( - index = 40, + index = 37, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.235587,'eV/molecule'), T0=(1,'K')), @@ -834,10 +767,10 @@ ) entry( - index = 41, + index = 38, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=6741.26, n=0, Ea=(2.87438,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAy""", longDesc = """ @@ -846,18 +779,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "111", ) entry( - index = 42, + index = 39, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.37675, n=0, Ea=(0.909862,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDAz""", longDesc = """ @@ -866,15 +798,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ir", facet = "111", ) entry( - index = 43, + index = 40, label = "CCX <=> CX + CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1588,'eV/molecule'), T0=(1,'K')), @@ -894,7 +825,7 @@ ) entry( - index = 44, + index = 41, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.68979,'eV/molecule'), T0=(1,'K')), @@ -914,7 +845,7 @@ ) entry( - index = 45, + index = 42, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.528871,'eV/molecule'), T0=(1,'K')), @@ -934,7 +865,7 @@ ) entry( - index = 46, + index = 43, label = "X + CH2CHX <=> HX + CH2CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.40576,'eV/molecule'), T0=(1,'K')), @@ -954,7 +885,7 @@ ) entry( - index = 47, + index = 44, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.989262,'eV/molecule'), T0=(1,'K')), @@ -974,7 +905,7 @@ ) entry( - index = 48, + index = 45, label = "CH2CX <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.33021,'eV/molecule'), T0=(1,'K')), @@ -994,7 +925,7 @@ ) entry( - index = 49, + index = 46, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.85191,'eV/molecule'), T0=(1,'K')), @@ -1014,7 +945,7 @@ ) entry( - index = 50, + index = 47, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.752948,'eV/molecule'), T0=(1,'K')), @@ -1034,7 +965,7 @@ ) entry( - index = 51, + index = 48, label = "X + CH3CH2X <=> HX + CH3CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.598188,'eV/molecule'), T0=(1,'K')), @@ -1054,7 +985,7 @@ ) entry( - index = 52, + index = 49, label = "X + CH3CH2X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.24015,'eV/molecule'), T0=(1,'K')), @@ -1074,7 +1005,7 @@ ) entry( - index = 53, + index = 50, label = "X + CH3CHX + X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.661663,'eV/molecule'), T0=(1,'K')), @@ -1094,7 +1025,7 @@ ) entry( - index = 54, + index = 51, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.0948204,'eV/molecule'), T0=(1,'K')), @@ -1114,7 +1045,7 @@ ) entry( - index = 55, + index = 52, label = "X + CH3CHX <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.08535,'eV/molecule'), T0=(1,'K')), @@ -1134,7 +1065,7 @@ ) entry( - index = 56, + index = 53, label = "X + CH3CX + X <=> HX + CH2CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.08946,'eV/molecule'), T0=(1,'K')), @@ -1154,7 +1085,7 @@ ) entry( - index = 57, + index = 54, label = "X + CH3CX <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.22496,'eV/molecule'), T0=(1,'K')), @@ -1174,7 +1105,7 @@ ) entry( - index = 58, + index = 55, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.33398,'eV/molecule'), T0=(1,'K')), @@ -1194,7 +1125,7 @@ ) entry( - index = 59, + index = 56, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81894,'eV/molecule'), T0=(1,'K')), @@ -1214,7 +1145,7 @@ ) entry( - index = 60, + index = 57, label = "X + CHCX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.65809,'eV/molecule'), T0=(1,'K')), @@ -1234,7 +1165,7 @@ ) entry( - index = 61, + index = 58, label = "CHCX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.47737,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt index 8bfadd857d..bffa0d1d11 100644 --- a/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Ni/dictionary.txt @@ -16,59 +16,59 @@ CH3CH2CH3X 12 X u0 p0 c0 HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} CH3CH2CH2X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} CH3CH2CHX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} CH3CCH3X 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -83,15 +83,15 @@ CH3CCH3X 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} +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 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 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} CH3CH2CX @@ -106,38 +106,38 @@ CH3CH2CX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {9,T} -4 X u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,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} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} -9 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} N2 1 N u0 p1 c0 {2,T} @@ -148,15 +148,15 @@ NX 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -174,14 +174,14 @@ C2H4 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} C2H6 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -195,69 +195,69 @@ C2H6 CH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 X u0 p0 c0 {1,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} +5 X 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} +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} CH2X -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 X u0 p0 c0 {1,D} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} 6 X u0 p0 c0 {2,T} CHCX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +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 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} CH3CHX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} CH3CX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -268,46 +268,27 @@ CH3CX 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} -NO -multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} 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} @@ -315,8 +296,8 @@ H2O OHX 1 O u0 p2 c0 {2,S} {3,S} -2 X u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -324,6 +305,16 @@ NH3 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + H2OX 1 O u0 p2 c0 {2,S} {3,S} 2 H u0 p0 c0 {1,S} @@ -331,8 +322,13 @@ H2OX 4 X u0 p0 c0 CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} + +NO +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} diff --git a/input/kinetics/libraries/Surface/cathub/Ni/reactions.py b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py index 9255d6bbfd..1ad45b7980 100644 --- a/input/kinetics/libraries/Surface/cathub/Ni/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ni/reactions.py @@ -271,7 +271,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=32.3926, n=0, Ea=(1.49438,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDQx""", longDesc = """ @@ -280,8 +280,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", @@ -353,7 +352,7 @@ index = 17, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.172641,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg0""", longDesc = """ @@ -362,8 +361,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "111", @@ -373,7 +371,7 @@ index = 18, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1284.13, n=0, Ea=(2.44571,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NDg1""", longDesc = """ @@ -382,8 +380,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "111", @@ -633,7 +630,7 @@ index = 31, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.349,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM3MQ==""", longDesc = """ @@ -642,8 +639,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", @@ -653,7 +649,7 @@ index = 32, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.62011, n=0, Ea=(0.72,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2NQ==""", longDesc = """ @@ -662,8 +658,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", @@ -673,7 +668,7 @@ index = 33, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.12703, n=0, Ea=(0.89,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg1""", longDesc = """ @@ -682,35 +677,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "111", ) -# entry( -# index = 34, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.94,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkz""", -# longDesc = -# """ -# equation : H(g) + * -> H*, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: -2.94 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ni", -# facet = "111", -# ) - entry( - index = 35, + index = 34, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -731,7 +705,7 @@ ) entry( - index = 36, + index = 35, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.34,'eV/molecule'), T0=(1,'K')), @@ -751,7 +725,7 @@ ) entry( - index = 37, + index = 36, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.84,'eV/molecule'), T0=(1,'K')), @@ -771,7 +745,7 @@ ) entry( - index = 38, + index = 37, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -791,28 +765,8 @@ facet = "211", ) -# entry( -# index = 39, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.49,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjU2""", -# longDesc = -# """ -# equation : H** -> H** + **, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: 0.11 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ni", -# facet = "100", -# ) - entry( - index = 40, + index = 38, label = "NOX + X <=> NX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), @@ -832,7 +786,7 @@ ) entry( - index = 41, + index = 39, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.67,'eV/molecule'), T0=(1,'K')), @@ -852,7 +806,7 @@ ) entry( - index = 42, + index = 40, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.39,'eV/molecule'), T0=(1,'K')), @@ -872,10 +826,10 @@ ) entry( - index = 43, + index = 41, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.493,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI1NQ==""", longDesc = """ @@ -884,18 +838,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", ) entry( - index = 44, + index = 42, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-1.485,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIxMw==""", longDesc = """ @@ -904,15 +857,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", ) entry( - index = 45, + index = 43, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.174,'eV/molecule'), T0=(1,'K')), @@ -932,7 +884,7 @@ ) entry( - index = 46, + index = 44, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02,'eV/molecule'), T0=(1,'K')), @@ -952,10 +904,10 @@ ) entry( - index = 47, + index = 45, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=7.91251, n=0, Ea=(1.13,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTM2""", longDesc = """ @@ -964,8 +916,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ni", facet = "211", diff --git a/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt index 7b20b5d5be..3dfdc1240c 100644 --- a/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Pd/dictionary.txt @@ -16,59 +16,47 @@ CH3CH2CH3X 12 X u0 p0 c0 HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} CH3CH2CH2X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} -CH3CH2CHX -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} +CH3CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {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} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} CH3CCH3X 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -82,16 +70,28 @@ CH3CCH3X 9 H u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} +CH3CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} + 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} +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 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 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} CH3CH2CX @@ -106,38 +106,38 @@ CH3CH2CX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {9,T} -4 X u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,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} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} -9 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} N2 1 N u0 p1 c0 {2,T} @@ -148,15 +148,15 @@ NX 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -165,96 +165,77 @@ NH3X 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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} CH2X -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 X u0 p0 c0 {1,D} +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 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} - -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} +5 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} COX -1 C u0 p0 c0 {2,D} {3,D} -2 X u0 p0 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,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} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 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} +2 H u0 p0 c0 {1,S} +3 X 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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -264,28 +245,31 @@ NH3 NO multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C 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} +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} -H2O -1 O u0 p2 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -294,98 +278,110 @@ H2OX 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} +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} 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} +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} 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} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} CH3CHOX -1 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 CHCOX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} CH2COX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,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} -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} @@ -398,14 +394,14 @@ C2H6 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} +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 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {2,S} CCX 1 C u0 p0 c0 {2,S} {3,T} @@ -414,55 +410,55 @@ CCX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} 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} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} 6 X u0 p0 c0 {2,T} CHCX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} CH3CX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} diff --git a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py index 3286ea58cb..14d6d47808 100644 --- a/input/kinetics/libraries/Surface/cathub/Pd/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pd/reactions.py @@ -271,7 +271,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.39169e+06, n=0, Ea=(4.2523,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMyOTkz""", longDesc = """ @@ -280,8 +280,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "211", @@ -350,48 +349,8 @@ facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.88,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkw""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.88 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Pd", -# facet = "111", -# ) - -# entry( -# index = 18, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.15,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjM4""", -# longDesc = -# """ -# equation : H** -> H** + ** -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.07 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Pd", -# facet = "100", -# ) - entry( - index = 19, + index = 17, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.38,'eV/molecule'), T0=(1,'K')), @@ -411,7 +370,7 @@ ) entry( - index = 20, + index = 18, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), @@ -431,11 +390,11 @@ ) entry( - index = 21, + index = 19, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07526,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODc5""", longDesc = """ @@ -446,34 +405,20 @@ 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 +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)^2 (surface site density for Pt111) +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 = 23, + index = 20, 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')), @@ -493,10 +438,10 @@ ) entry( - index = 24, + 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=(1.84,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=123.328, n=0, Ea=(1.84,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTkx""", longDesc = """ @@ -505,15 +450,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 25, + index = 22, 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')), @@ -533,7 +477,7 @@ ) entry( - index = 26, + index = 23, 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')), @@ -553,10 +497,10 @@ ) entry( - index = 27, + index = 24, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=9.0516, n=0, Ea=(1.16477,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNg==""", longDesc = """ @@ -565,15 +509,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "211", ) entry( - index = 28, + index = 25, 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')), @@ -593,7 +536,7 @@ ) entry( - index = 29, + index = 26, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -614,7 +557,7 @@ ) entry( - index = 30, + index = 27, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -635,10 +578,10 @@ ) entry( - index = 31, + index = 28, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=12.5865, n=0, Ea=(1.25,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE3Nw==""", longDesc = """ @@ -647,15 +590,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "211", ) entry( - index = 32, + index = 29, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, duplicate = True, @@ -676,10 +618,10 @@ ) entry( - index = 33, + index = 30, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=5.07135, n=0, Ea=(1.015,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4MQ==""", longDesc = """ @@ -688,18 +630,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 34, + index = 31, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=69.8412, n=0, Ea=(1.693,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMwNw==""", longDesc = """ @@ -708,15 +649,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "211", ) entry( - index = 35, + index = 32, 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')), @@ -736,10 +676,10 @@ ) entry( - index = 36, + index = 33, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=853.145, n=0, Ea=(2.34,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTMyNw==""", longDesc = """ @@ -748,15 +688,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "211", ) entry( - index = 37, + index = 34, 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')), @@ -776,7 +715,7 @@ ) entry( - index = 38, + index = 35, 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')), @@ -796,7 +735,7 @@ ) entry( - index = 39, + index = 36, 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')), @@ -816,28 +755,7 @@ ) 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, + index = 37, 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')), @@ -857,7 +775,7 @@ ) entry( - index = 42, + index = 38, 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')), @@ -877,7 +795,7 @@ ) entry( - index = 43, + index = 39, 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')), @@ -897,10 +815,10 @@ ) entry( - index = 44, + index = 40, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.14,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4MA==""", longDesc = """ @@ -909,18 +827,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 45, + index = 41, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4OQ==""", longDesc = """ @@ -929,15 +846,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 46, + index = 42, 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')), @@ -957,7 +873,7 @@ ) entry( - index = 47, + index = 43, 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')), @@ -977,7 +893,7 @@ ) entry( - index = 48, + index = 44, 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')), @@ -997,7 +913,7 @@ ) entry( - index = 49, + index = 45, 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')), @@ -1017,7 +933,7 @@ ) entry( - index = 50, + index = 46, 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')), @@ -1037,7 +953,7 @@ ) entry( - index = 51, + index = 47, 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')), @@ -1057,7 +973,7 @@ ) entry( - index = 52, + index = 48, 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')), @@ -1077,28 +993,7 @@ ) 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, + index = 49, 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')), @@ -1118,7 +1013,7 @@ ) entry( - index = 55, + index = 50, 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')), @@ -1138,7 +1033,7 @@ ) entry( - index = 56, + index = 51, 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')), @@ -1158,10 +1053,10 @@ ) entry( - index = 57, + index = 52, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4.74026, n=0, Ea=(0.997546,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3ODk=""", longDesc = """ @@ -1170,15 +1065,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 58, + index = 53, 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')), @@ -1198,7 +1092,7 @@ ) entry( - index = 59, + index = 54, 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')), @@ -1218,11 +1112,10 @@ ) entry( - index = 60, + index = 55, 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')), + kinetics = StickingCoefficient(A=4.99928, n=0, Ea=(1.0113,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDc=""", longDesc = """ @@ -1231,19 +1124,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 61, + index = 56, 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')), + kinetics = StickingCoefficient(A=4.14772, n=0, Ea=(0.963025,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTM=""", longDesc = """ @@ -1252,15 +1143,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 62, + index = 57, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.15951,'eV/molecule'), T0=(1,'K')), @@ -1280,7 +1170,7 @@ ) entry( - index = 63, + index = 58, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.26775,'eV/molecule'), T0=(1,'K')), @@ -1300,10 +1190,10 @@ ) entry( - index = 64, + index = 59, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.05596, n=0, Ea=(0.609341,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzE=""", longDesc = """ @@ -1312,15 +1202,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 65, + index = 60, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.772732,'eV/molecule'), T0=(1,'K')), @@ -1340,7 +1229,7 @@ ) entry( - index = 66, + index = 61, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.123846,'eV/molecule'), T0=(1,'K')), @@ -1360,10 +1249,10 @@ ) entry( - index = 67, + index = 62, label = "X + X + C2H6 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4045.67, n=0, Ea=(2.74238,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU0""", longDesc = """ @@ -1372,18 +1261,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 68, + index = 63, label = "X + X + C2H6 <=> HX + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4.89726, n=0, Ea=(1.00597,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NTU1""", longDesc = """ @@ -1392,15 +1280,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pd", facet = "111", ) entry( - index = 69, + index = 64, label = "CCX <=> CX + CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.44606,'eV/molecule'), T0=(1,'K')), @@ -1420,7 +1307,7 @@ ) entry( - index = 70, + index = 65, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.16968,'eV/molecule'), T0=(1,'K')), @@ -1440,7 +1327,7 @@ ) entry( - index = 71, + index = 66, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.41309,'eV/molecule'), T0=(1,'K')), @@ -1460,7 +1347,7 @@ ) entry( - index = 72, + index = 67, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.5494,'eV/molecule'), T0=(1,'K')), @@ -1480,7 +1367,7 @@ ) entry( - index = 73, + index = 68, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.838373,'eV/molecule'), T0=(1,'K')), @@ -1500,7 +1387,7 @@ ) entry( - index = 74, + index = 69, label = "X + CH2CX <=> HX + CHCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.54202,'eV/molecule'), T0=(1,'K')), @@ -1520,7 +1407,7 @@ ) entry( - index = 75, + index = 70, label = "X + CH3CH2X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.813907,'eV/molecule'), T0=(1,'K')), @@ -1540,7 +1427,7 @@ ) entry( - index = 76, + index = 71, label = "X + CH3CH2X <=> HX + CH3CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12727,'eV/molecule'), T0=(1,'K')), @@ -1560,7 +1447,7 @@ ) entry( - index = 77, + index = 72, label = "X + CH3CHX + X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02958,'eV/molecule'), T0=(1,'K')), @@ -1580,7 +1467,7 @@ ) entry( - index = 78, + index = 73, label = "X + CH3CHX <=> HX + CH3CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488743,'eV/molecule'), T0=(1,'K')), @@ -1600,7 +1487,7 @@ ) entry( - index = 79, + index = 74, label = "X + CH3CX + X <=> HX + CH2CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.53876,'eV/molecule'), T0=(1,'K')), @@ -1620,7 +1507,7 @@ ) entry( - index = 80, + index = 75, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.71709,'eV/molecule'), T0=(1,'K')), @@ -1640,7 +1527,7 @@ ) entry( - index = 81, + index = 76, label = "X + CHCHX <=> HX + CHCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.52152,'eV/molecule'), T0=(1,'K')), @@ -1660,7 +1547,7 @@ ) entry( - index = 82, + index = 77, label = "X + CHCX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.77467,'eV/molecule'), T0=(1,'K')), @@ -1680,7 +1567,7 @@ ) entry( - index = 83, + index = 78, label = "CHCX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.70036,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt index 517a468579..828d8fb395 100644 --- a/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Pt/dictionary.txt @@ -165,10 +165,6 @@ NH3X 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,S} {3,T} 2 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/Surface/cathub/Pt/reactions.py b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py index 5576085e6c..20f4c81cd8 100644 --- a/input/kinetics/libraries/Surface/cathub/Pt/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Pt/reactions.py @@ -258,7 +258,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1412.6, n=0, Ea=(2.47036,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDg5""", longDesc = """ @@ -266,8 +266,7 @@ dft_code : Quantum Espresso, dftFunctional : BEEF-vdW, pubId: WangAchieving2021, -reactionEnergy: 1.179013939021388 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", @@ -330,27 +329,8 @@ facet = "211", ) -# entry( -# index = 17, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.91,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTkx""", -# longDesc = -# """ -# equation : H(g) + * -> H*, -# dft_code : DACAPO, -# dftFunctional : PW91, -# pubId: FerrinHydrogen2012, -# reactionEnergy: -2.91 eV -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Pt", -# facet = "100", -# ) - entry( - index = 18, + index = 17, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.87,'eV/molecule'), T0=(1,'K')), @@ -369,7 +349,7 @@ ) entry( - index = 19, + index = 18, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.58007,'eV/molecule'), T0=(1,'K')), @@ -388,7 +368,7 @@ ) entry( - index = 20, + index = 19, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.59,'eV/molecule'), T0=(1,'K')), @@ -407,7 +387,7 @@ ) entry( - index = 21, + index = 20, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.76984,'eV/molecule'), T0=(1,'K')), @@ -426,10 +406,10 @@ ) entry( - index = 22, + index = 21, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.39735, n=0, Ea=(0.68176,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE0""", longDesc = """ @@ -437,18 +417,17 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: WangUniversal2011, -reactionEnergy: -0.07823 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 23, + index = 22, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=5036.26, n=0, Ea=(2.799,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTIw""", longDesc = """ @@ -456,15 +435,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: WangUniversal2011, -reactionEnergy: 0.11775 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 24, + index = 23, label = "CH2CH3X + X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.42325,'eV/molecule'), T0=(1,'K')), @@ -483,7 +461,7 @@ ) entry( - index = 25, + index = 24, label = "CCH3X + X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75,'eV/molecule'), T0=(1,'K')), @@ -502,7 +480,7 @@ ) entry( - index = 26, + index = 25, label = "CHCH3X + X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.07,'eV/molecule'), T0=(1,'K')), @@ -521,7 +499,7 @@ ) entry( - index = 27, + index = 26, label = "OCHX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.06213,'eV/molecule'), T0=(1,'K')), @@ -540,10 +518,10 @@ ) entry( - index = 28, + index = 27, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=66.416, n=0, Ea=(1.68,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg5""", longDesc = """ @@ -551,15 +529,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: CatappTrends2008, -reactionEnergy: 0.96 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 29, + index = 28, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.238,'eV/molecule'), T0=(1,'K')), @@ -578,7 +555,7 @@ ) entry( - index = 30, + index = 29, label = "H3COX + X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.61268,'eV/molecule'), T0=(1,'K')), @@ -597,10 +574,10 @@ ) entry( - index = 31, + index = 30, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=2.92485, n=0, Ea=(0.87272,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNQ==""", longDesc = """ @@ -608,15 +585,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: Studt et al submitted, -reactionEnergy: -0.25706 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 32, + index = 31, label = "OCH2X + X <=> HX + OCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.35519,'eV/molecule'), T0=(1,'K')), @@ -635,7 +611,7 @@ ) entry( - index = 33, + index = 32, label = "CH2NX <=> NX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.78,'eV/molecule'), T0=(1,'K')), @@ -654,7 +630,7 @@ ) entry( - index = 34, + index = 33, label = "CNX <=> CX + NX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.89,'eV/molecule'), T0=(1,'K')), @@ -673,7 +649,7 @@ ) entry( - index = 35, + index = 34, label = "NHX + X <=> HX + NX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(4.1,'eV/molecule'), T0=(1,'K')), @@ -692,7 +668,7 @@ ) entry( - index = 36, + index = 35, label = "CH2NHX <=> NHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.96,'eV/molecule'), T0=(1,'K')), @@ -711,7 +687,7 @@ ) entry( - index = 37, + index = 36, label = "CHNHX <=> CHX + NHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.74,'eV/molecule'), T0=(1,'K')), @@ -730,7 +706,7 @@ ) entry( - index = 38, + index = 37, label = "CNHX <=> CX + NHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.95,'eV/molecule'), T0=(1,'K')), @@ -749,10 +725,10 @@ ) entry( - index = 39, + index = 38, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.44261, n=0, Ea=(0.69,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2NA==""", longDesc = """ @@ -760,15 +736,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: WangUniversal2011, -reactionEnergy: -0.96 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 40, + index = 39, label = "CH2NH2X + X <=> CH2X + NH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), @@ -787,7 +762,7 @@ ) entry( - index = 41, + index = 40, label = "CHNH2X + X <=> CHX + NH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.98,'eV/molecule'), T0=(1,'K')), @@ -806,7 +781,7 @@ ) entry( - index = 42, + index = 41, label = "CNH2X + X <=> CX + NH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.62,'eV/molecule'), T0=(1,'K')), @@ -825,10 +800,10 @@ ) entry( - index = 43, + index = 42, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=9.05966, n=0, Ea=(1.165,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4Nw==""", longDesc = """ @@ -836,18 +811,17 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: FalsigOn2014, -reactionEnergy: -0.925 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 44, + index = 43, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=9.3444, n=0, Ea=(1.173,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI4OA==""", longDesc = """ @@ -855,18 +829,17 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: WangUniversal2011, -reactionEnergy: 0.423 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 45, + index = 44, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=15.2722, n=0, Ea=(1.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI5Mg==""", longDesc = """ @@ -874,15 +847,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: WangUniversal2011, -reactionEnergy: -0.3 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "211", ) entry( - index = 46, + index = 45, label = "OCH3X + X <=> OX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.632,'eV/molecule'), T0=(1,'K')), @@ -901,7 +873,7 @@ ) entry( - index = 47, + index = 46, label = "OCH2X <=> OX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.937,'eV/molecule'), T0=(1,'K')), @@ -920,7 +892,7 @@ ) entry( - index = 48, + index = 47, label = "NOX + X <=> NX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.55,'eV/molecule'), T0=(1,'K')), @@ -939,7 +911,7 @@ ) entry( - index = 49, + index = 48, label = "COX + X <=> CX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(3,'eV/molecule'), T0=(1,'K')), @@ -958,7 +930,7 @@ ) entry( - index = 50, + index = 49, label = "OCHX <=> OX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(3.112,'eV/molecule'), T0=(1,'K')), @@ -977,7 +949,7 @@ ) entry( - index = 51, + index = 50, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.9,'eV/molecule'), T0=(1,'K')), @@ -996,7 +968,7 @@ ) entry( - index = 52, + index = 51, label = "COOHX <=> HX + CO2", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1,'eV/molecule'), T0=(1,'K')), @@ -1015,7 +987,7 @@ ) entry( - index = 53, + index = 52, label = "HCOOX <=> HX + CO2", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.09,'eV/molecule'), T0=(1,'K')), @@ -1034,10 +1006,10 @@ ) entry( - index = 54, + index = 53, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.22,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4MQ==""", longDesc = """ @@ -1045,18 +1017,17 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: YooTheoretical2014, -reactionEnergy: -0.84 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 55, + index = 54, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM5MQ==""", longDesc = """ @@ -1064,15 +1035,14 @@ dft_code : DACAPO, dftFunctional : RPBE, pubId: YooTheoretical2014, -reactionEnergy: -0.4 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 56, + index = 55, label = "COOHX + X <=> COX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.18,'eV/molecule'), T0=(1,'K')), @@ -1091,7 +1061,7 @@ ) entry( - index = 57, + index = 56, label = "OCH2X <=> HX + CHOX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.447366,'eV/molecule'), T0=(1,'K')), @@ -1110,7 +1080,7 @@ ) entry( - index = 58, + index = 57, label = "X + H3COX <=> HX + CHOHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.17409,'eV/molecule'), T0=(1,'K')), @@ -1129,7 +1099,7 @@ ) entry( - index = 59, + index = 58, label = "X + CH3CHOHX + X <=> HX + CH3CHOX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.873173,'eV/molecule'), T0=(1,'K')), @@ -1148,7 +1118,7 @@ ) entry( - index = 60, + index = 59, label = "X + CH2X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.488189,'eV/molecule'), T0=(1,'K')), @@ -1167,7 +1137,7 @@ ) entry( - index = 61, + index = 60, label = "X + CH3CH2OHX <=> HX + CH3CHOHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.864556,'eV/molecule'), T0=(1,'K')), @@ -1186,7 +1156,7 @@ ) entry( - index = 62, + index = 61, label = "CHCOX <=> CHX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.924194,'eV/molecule'), T0=(1,'K')), @@ -1205,7 +1175,7 @@ ) entry( - index = 63, + index = 62, label = "X + CH3X <=> HX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.07538,'eV/molecule'), T0=(1,'K')), @@ -1224,7 +1194,7 @@ ) entry( - index = 64, + index = 63, label = "X + CH2COX <=> HX + CHCOX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.09126,'eV/molecule'), T0=(1,'K')), @@ -1243,7 +1213,7 @@ ) entry( - index = 65, + index = 64, label = "X + CHOHX + X <=> HX + OCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.340305,'eV/molecule'), T0=(1,'K')), @@ -1262,7 +1232,7 @@ ) entry( - index = 66, + index = 65, label = "X + CH3COX + X <=> HX + CH2COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.80655,'eV/molecule'), T0=(1,'K')), @@ -1281,10 +1251,10 @@ ) entry( - index = 67, + index = 66, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.73743, n=0, Ea=(0.738073,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTE=""", longDesc = """ @@ -1292,15 +1262,14 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, -reactionEnergy: 0.412708138145 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 68, + index = 67, label = "CH3CHOX <=> HX + CH3COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.275777,'eV/molecule'), T0=(1,'K')), @@ -1319,7 +1288,7 @@ ) entry( - index = 69, + index = 68, label = "HX + OCH3X <=> OHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7029,'eV/molecule'), T0=(1,'K')), @@ -1338,10 +1307,10 @@ ) entry( - index = 70, + index = 69, label = "X + X + H2O <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.20024, n=0, Ea=(0.895982,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MDk=""", longDesc = """ @@ -1349,18 +1318,17 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, -reactionEnergy: 0.687325776191 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 71, + index = 70, label = "X + X + CH4 <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4.52483, n=0, Ea=(0.985522,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTU=""", longDesc = """ @@ -1368,15 +1336,14 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, -reactionEnergy: 0.162446322385 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 72, + index = 71, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.7264,'eV/molecule'), T0=(1,'K')), @@ -1395,7 +1362,7 @@ ) entry( - index = 73, + index = 72, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.33159,'eV/molecule'), T0=(1,'K')), @@ -1414,10 +1381,10 @@ ) entry( - index = 74, + index = 73, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.41444, n=0, Ea=(0.684903,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzM=""", longDesc = """ @@ -1425,15 +1392,14 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: SchumannSelectivity2018, -reactionEnergy: -0.339846049188 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 75, + index = 74, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.380957,'eV/molecule'), T0=(1,'K')), @@ -1452,7 +1418,7 @@ ) entry( - index = 76, + index = 75, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.119445,'eV/molecule'), T0=(1,'K')), @@ -1471,10 +1437,10 @@ ) entry( - index = 77, + index = 76, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=11277.7, n=0, Ea=(3.00741,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEy""", longDesc = """ @@ -1482,18 +1448,17 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: HansenFirst2018, -reactionEnergy: -0.039370928512653336 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 78, + index = 77, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.55554, n=0, Ea=(0.9232,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4NzEz""", longDesc = """ @@ -1501,15 +1466,14 @@ dft_code : Quantum ESPRESSO 5.1, dftFunctional : BEEF-vdW, pubId: HansenFirst2018, -reactionEnergy: -0.10822661724523641 eV -A factor estimation = kb*298/h/10 s^-1 / (2.483e-05 mol/m^2)^2 (surface site density for Pt111) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Pt", facet = "111", ) entry( - index = 79, + index = 78, label = "H2 + CH2CH2X <=> HX + CH2CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(1.84383,'eV/molecule'), T0=(1,'K')), @@ -1528,7 +1492,7 @@ ) entry( - index = 80, + index = 79, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.29865,'eV/molecule'), T0=(1,'K')), @@ -1547,7 +1511,7 @@ ) entry( - index = 81, + index = 80, label = "X + CH2CH2X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.348,'eV/molecule'), T0=(1,'K')), @@ -1566,7 +1530,7 @@ ) entry( - index = 82, + index = 81, label = "X + CH2CHX <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.75296,'eV/molecule'), T0=(1,'K')), @@ -1585,7 +1549,7 @@ ) entry( - index = 83, + index = 82, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.6561,'eV/molecule'), T0=(1,'K')), @@ -1604,7 +1568,7 @@ ) entry( - index = 84, + index = 83, label = "X + CH2CHX <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.2408,'eV/molecule'), T0=(1,'K')), @@ -1623,7 +1587,7 @@ ) entry( - index = 85, + index = 84, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.51988,'eV/molecule'), T0=(1,'K')), @@ -1642,7 +1606,7 @@ ) entry( - index = 86, + index = 85, label = "X + CCH2X <=> HX + CCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.12687,'eV/molecule'), T0=(1,'K')), @@ -1661,7 +1625,7 @@ ) entry( - index = 87, + index = 86, label = "X + CH2CH3X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.952032,'eV/molecule'), T0=(1,'K')), @@ -1680,7 +1644,7 @@ ) entry( - index = 88, + index = 87, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.02577,'eV/molecule'), T0=(1,'K')), @@ -1699,7 +1663,7 @@ ) entry( - index = 89, + index = 88, label = "CHCH3X + X <=> CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.28368,'eV/molecule'), T0=(1,'K')), @@ -1718,7 +1682,7 @@ ) entry( - index = 90, + index = 89, label = "X + CHCH3X + X <=> HX + CH2CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.937689,'eV/molecule'), T0=(1,'K')), @@ -1737,7 +1701,7 @@ ) entry( - index = 91, + index = 90, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.666298,'eV/molecule'), T0=(1,'K')), @@ -1756,7 +1720,7 @@ ) entry( - index = 92, + index = 91, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.56912,'eV/molecule'), T0=(1,'K')), @@ -1775,7 +1739,7 @@ ) entry( - index = 93, + index = 92, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.67885,'eV/molecule'), T0=(1,'K')), @@ -1794,7 +1758,7 @@ ) entry( - index = 94, + index = 93, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.92687,'eV/molecule'), T0=(1,'K')), @@ -1813,7 +1777,7 @@ ) entry( - index = 95, + index = 94, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.61237,'eV/molecule'), T0=(1,'K')), @@ -1832,7 +1796,7 @@ ) entry( - index = 96, + index = 95, label = "X + CHCHX <=> HX + CCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.9186,'eV/molecule'), T0=(1,'K')), @@ -1851,7 +1815,7 @@ ) entry( - index = 97, + index = 96, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.81259,'eV/molecule'), T0=(1,'K')), @@ -1870,7 +1834,7 @@ ) entry( - index = 98, + index = 97, label = "CCHX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.37959,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt index d62c775480..a757eb7792 100644 --- a/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Rh/dictionary.txt @@ -16,59 +16,59 @@ CH3CH2CH3X 12 X u0 p0 c0 HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} -CH3CH2CH2X -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +CH3CHCH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} -CH3CHCH3X +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 X u0 p0 c0 {1,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,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} +3 C u0 p0 c0 {1,S} {9,S} {10,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} CH3CCH3X 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -83,15 +83,15 @@ CH3CCH3X 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} +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 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 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} CH3CH2CX @@ -106,38 +106,38 @@ CH3CH2CX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {9,T} -4 X u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,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} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} -9 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} N2 1 N u0 p1 c0 {2,T} @@ -148,15 +148,15 @@ NX 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -165,79 +165,57 @@ NH3X 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} +2 H u0 p0 c0 {1,S} +3 X 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} +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {2,T} COX -1 C u0 p0 c0 {2,D} {3,D} -2 X u0 p0 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,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} +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} CX 1 C u0 p0 c0 {2,Q} 2 X u0 p0 c0 {1,Q} -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} +1 O u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,S} -CH3X -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 X u0 p0 c0 {1,S} +CH2CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {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} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CCH3X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -247,54 +225,28 @@ CCH3X 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} +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} -OCH2X +CH3X 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} +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} -6 X u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,S} CH3CH3 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -307,100 +259,100 @@ CH3CH3 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} +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 {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} -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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} CO2 -1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,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} +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} + +OCH2X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {4,D} +2 C u0 p0 c0 {1,S} {3,T} +3 X u0 p0 c0 {2,T} +4 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} 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} +1 N u0 p1 c0 {2,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {1,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} +1 N u0 p1 c0 {2,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} NH3 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -409,48 +361,56 @@ NH3 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} +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,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} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {2,T} 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} +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,D} NO multiplicity 2 -1 N u1 p1 c0 {2,D} -2 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u1 p1 c0 {1,D} CO -1 C u0 p1 c-1 {2,T} -2 O u0 p1 c+1 {1,T} +1 O u0 p1 c+1 {2,T} +2 C 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} +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +OCH3X +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} NOX -1 N u0 p1 c0 {2,S} {3,D} -2 X u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -459,85 +419,97 @@ H2OX 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} +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {5,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {3,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 X u0 p0 c0 {1,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} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 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} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 X u0 p0 c0 {2,S} CH3CHOX -1 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,S} +9 X u0 p0 c0 {1,S} 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} +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 X u0 p0 c0 CHCOX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {2,D} +6 X u0 p0 c0 {3,S} CH2COX -1 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} +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} CH3COX +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {3,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,D} {7,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} -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} @@ -553,11 +525,35 @@ CCX 3 X u0 p0 c0 {1,T} 4 X u0 p0 c0 {2,T} +CHCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} + 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} +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 X u0 p0 c0 {1,D} +6 X u0 p0 c0 {2,D} + +CCH2X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} + +CCHX +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,T} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} +5 X u0 p0 c0 {2,T} diff --git a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py index 4012e46490..7ebd9ec9d6 100644 --- a/input/kinetics/libraries/Surface/cathub/Rh/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Rh/reactions.py @@ -271,7 +271,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=4.05109, n=0, Ea=(0.956931,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMTAx""", longDesc = """ @@ -280,8 +280,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", @@ -394,7 +393,7 @@ label = "X + CHX <=> CX + HX", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.45798,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.35,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246NDEwNQ==""", longDesc = """ @@ -404,6 +403,13 @@ pubId: YangIntrinsic2016 reactionEnergy: 0.459500019555 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH* -> C* + H* +dft_code : DACAPO +dftFunctional : RPBE +pubId: WangUniversal2011 +reactionEnergy: 0.424 eV + A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) """, metal = "Rh", @@ -450,69 +456,8 @@ 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, + index = 22, label = "CH2CH2X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.08661,'eV/molecule'), T0=(1,'K')), @@ -532,7 +477,7 @@ ) entry( - index = 26, + index = 23, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.78,'eV/molecule'), T0=(1,'K')), @@ -552,11 +497,11 @@ ) entry( - index = 27, + index = 24, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, duplicate = True, - kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), + kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.6,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.606517,'eV/molecule'), T0=(1,'K'))]), shortDesc = """cathub_id:UmVhY3Rpb246ODY5""", longDesc = """ @@ -566,6 +511,13 @@ pubId: WangUniversal2011 reactionEnergy: 0.17 eV +A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) +equation : CH3* + * -> CH2* + H* +dft_code : Quantum ESPRESSO 5.1 +dftFunctional : BEEF-vdW +pubId: SchumannSelectivity2018 +reactionEnergy: 0.179012545617 eV + A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) """, metal = "Rh", @@ -573,7 +525,7 @@ ) entry( - index = 28, + index = 25, label = "CH2CH3X + X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.35294,'eV/molecule'), T0=(1,'K')), @@ -593,10 +545,10 @@ ) entry( - index = 29, + index = 26, label = "CH3CH3 + X + X <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.39255, n=0, Ea=(0.68087,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTEz""", longDesc = """ @@ -605,18 +557,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 30, + index = 27, label = "CH3CH2CH3 + X + X <=> CH3X + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=256.193, n=0, Ea=(2.029,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE4""", longDesc = """ @@ -625,36 +576,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, 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, + index = 28, 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')), @@ -674,7 +603,7 @@ ) entry( - index = 33, + index = 29, 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')), @@ -694,7 +623,7 @@ ) entry( - index = 34, + index = 30, 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')), @@ -714,7 +643,7 @@ ) entry( - index = 35, + index = 31, 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')), @@ -734,10 +663,10 @@ ) entry( - index = 36, + index = 32, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.75043, n=0, Ea=(0.74,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTg0""", longDesc = """ @@ -746,15 +675,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 37, + index = 33, 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')), @@ -774,7 +702,7 @@ ) entry( - index = 38, + index = 34, 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')), @@ -794,10 +722,10 @@ ) entry( - index = 39, + index = 35, label = "CH3OH + X + X <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.00273, n=0, Ea=(0.59597,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTAzNA==""", longDesc = """ @@ -806,15 +734,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 40, + index = 36, 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')), @@ -834,7 +761,7 @@ ) entry( - index = 41, + index = 37, label = "NHX + X <=> HX + NX", degeneracy = 1.0, duplicate = True, @@ -855,7 +782,7 @@ ) entry( - index = 42, + index = 38, 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')), @@ -875,7 +802,7 @@ ) entry( - index = 43, + index = 39, 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')), @@ -895,7 +822,7 @@ ) entry( - index = 44, + index = 40, 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')), @@ -915,7 +842,7 @@ ) entry( - index = 45, + index = 41, 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')), @@ -935,7 +862,7 @@ ) entry( - index = 46, + index = 42, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, duplicate = True, @@ -956,7 +883,7 @@ ) entry( - index = 47, + index = 43, 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')), @@ -976,10 +903,10 @@ ) entry( - index = 48, + index = 44, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.51181, n=0, Ea=(0.92,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE2Nw==""", longDesc = """ @@ -988,15 +915,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 49, + index = 45, 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')), @@ -1016,7 +942,7 @@ ) entry( - index = 50, + index = 46, 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')), @@ -1036,7 +962,7 @@ ) entry( - index = 51, + index = 47, 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')), @@ -1056,7 +982,7 @@ ) entry( - index = 52, + index = 48, 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')), @@ -1076,10 +1002,10 @@ ) entry( - index = 53, + index = 49, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.515,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIyNA==""", longDesc = """ @@ -1088,18 +1014,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 54, + index = 50, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.093,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI0Mw==""", longDesc = """ @@ -1108,18 +1033,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 55, + index = 51, label = "CH2O + X + X <=> OX + CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.96581, n=0, Ea=(0.77,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTI3NA==""", longDesc = """ @@ -1128,15 +1052,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 56, + index = 52, 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')), @@ -1156,7 +1079,7 @@ ) entry( - index = 57, + index = 53, 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')), @@ -1176,7 +1099,7 @@ ) entry( - index = 58, + index = 54, 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')), @@ -1196,7 +1119,7 @@ ) entry( - index = 59, + index = 55, 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')), @@ -1216,7 +1139,7 @@ ) entry( - index = 60, + index = 56, 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')), @@ -1236,28 +1159,7 @@ ) 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, + index = 57, 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')), @@ -1277,7 +1179,7 @@ ) entry( - index = 63, + index = 58, 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')), @@ -1297,7 +1199,7 @@ ) entry( - index = 64, + index = 59, 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')), @@ -1317,10 +1219,10 @@ ) entry( - index = 65, + index = 60, label = "HCOOH + X + X <=> HX + COOHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.29,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM3Nw==""", longDesc = """ @@ -1329,18 +1231,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 66, + index = 61, label = "HCOOH + X + X <=> HX + HCOOX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-1.14,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MjM4NQ==""", longDesc = """ @@ -1349,15 +1250,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "211", ) entry( - index = 67, + index = 62, 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')), @@ -1377,7 +1277,7 @@ ) entry( - index = 68, + index = 63, 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')), @@ -1397,7 +1297,7 @@ ) entry( - index = 69, + index = 64, 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')), @@ -1417,7 +1317,7 @@ ) entry( - index = 70, + index = 65, 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')), @@ -1437,7 +1337,7 @@ ) entry( - index = 71, + index = 66, 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')), @@ -1457,7 +1357,7 @@ ) entry( - index = 72, + index = 67, 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')), @@ -1477,7 +1377,7 @@ ) entry( - index = 73, + index = 68, 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')), @@ -1497,28 +1397,7 @@ ) 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, + index = 69, 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')), @@ -1538,7 +1417,7 @@ ) entry( - index = 76, + index = 70, 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')), @@ -1558,7 +1437,7 @@ ) entry( - index = 77, + index = 71, 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')), @@ -1578,10 +1457,10 @@ ) entry( - index = 78, + index = 72, label = "X + X + CH3OH <=> HX + OCH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.83235, n=0, Ea=(0.751824,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI3OTI=""", longDesc = """ @@ -1590,15 +1469,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 79, + index = 73, 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')), @@ -1618,7 +1496,7 @@ ) entry( - index = 80, + index = 74, 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')), @@ -1638,11 +1516,10 @@ ) entry( - index = 81, + index = 75, 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')), + kinetics = StickingCoefficient(A=1.80365, n=0, Ea=(0.747743,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTA=""", longDesc = """ @@ -1651,19 +1528,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 82, + index = 76, 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')), + kinetics = StickingCoefficient(A=3.06339, n=0, Ea=(0.884684,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MTY=""", longDesc = """ @@ -1672,15 +1547,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 83, + index = 77, label = "X + CH3COX <=> COX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.20669,'eV/molecule'), T0=(1,'K')), @@ -1700,7 +1574,7 @@ ) entry( - index = 84, + index = 78, label = "X + CHOHX <=> CHX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.744287,'eV/molecule'), T0=(1,'K')), @@ -1720,10 +1594,10 @@ ) entry( - index = 85, + index = 79, label = "X + X + CH3OH <=> HX + H3COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.558281,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246ODI4MzQ=""", longDesc = """ @@ -1732,15 +1606,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 86, + index = 80, label = "X + OCH3X + X <=> HX + OCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.82826,'eV/molecule'), T0=(1,'K')), @@ -1760,7 +1633,7 @@ ) entry( - index = 87, + index = 81, label = "X + CHOX <=> HX + COX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.350006,'eV/molecule'), T0=(1,'K')), @@ -1780,10 +1653,10 @@ ) entry( - index = 88, + index = 82, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.161351,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAy""", longDesc = """ @@ -1792,18 +1665,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 89, + index = 83, label = "X + X + CH3CH3 <=> CH3X + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3009.96, n=0, Ea=(2.66593,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODAz""", longDesc = """ @@ -1812,18 +1684,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 90, + index = 84, label = "X + X + CH3CH3 <=> HX + CH2CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=3.11107, n=0, Ea=(0.888677,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODA0""", longDesc = """ @@ -1832,15 +1703,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Rh", facet = "111", ) entry( - index = 91, + index = 85, label = "CCX <=> CX + CX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.53126,'eV/molecule'), T0=(1,'K')), @@ -1860,7 +1730,7 @@ ) entry( - index = 92, + index = 86, label = "CH2CH2X <=> CH2X + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.54306,'eV/molecule'), T0=(1,'K')), @@ -1880,7 +1750,7 @@ ) entry( - index = 93, + index = 87, label = "X + CH2CH2X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.738977,'eV/molecule'), T0=(1,'K')), @@ -1900,7 +1770,7 @@ ) entry( - index = 94, + index = 88, label = "CHCH2X <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.0664,'eV/molecule'), T0=(1,'K')), @@ -1920,7 +1790,7 @@ ) entry( - index = 95, + index = 89, label = "X + CHCH2X <=> HX + CHCHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.663536,'eV/molecule'), T0=(1,'K')), @@ -1940,7 +1810,7 @@ ) entry( - index = 96, + index = 90, label = "CCH2X <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(2.18214,'eV/molecule'), T0=(1,'K')), @@ -1960,7 +1830,7 @@ ) entry( - index = 97, + index = 91, label = "X + CH2CH3X + X <=> HX + CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.744122,'eV/molecule'), T0=(1,'K')), @@ -1980,7 +1850,7 @@ ) entry( - index = 98, + index = 92, label = "X + CH2CH3X <=> HX + CHCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.629995,'eV/molecule'), T0=(1,'K')), @@ -2000,7 +1870,7 @@ ) entry( - index = 99, + index = 93, label = "X + CH2CH3X <=> CH2X + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.90247,'eV/molecule'), T0=(1,'K')), @@ -2020,7 +1890,7 @@ ) entry( - index = 100, + index = 94, label = "CHCH3X + X <=> CH2CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.05531,'eV/molecule'), T0=(1,'K')), @@ -2040,7 +1910,7 @@ ) entry( - index = 101, + index = 95, label = "X + CHCH3X + X <=> HX + CHCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(0.731431,'eV/molecule'), T0=(1,'K')), @@ -2060,7 +1930,7 @@ ) entry( - index = 102, + index = 96, label = "X + CHCH3X <=> HX + CCH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.373539,'eV/molecule'), T0=(1,'K')), @@ -2080,7 +1950,7 @@ ) entry( - index = 103, + index = 97, label = "X + CHCH3X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.37393,'eV/molecule'), T0=(1,'K')), @@ -2100,7 +1970,7 @@ ) entry( - index = 104, + index = 98, label = "X + CCH3X + X <=> HX + CCH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^4/(mol^2*s)','*|/',100), n=0, Ea=(1.02792,'eV/molecule'), T0=(1,'K')), @@ -2120,7 +1990,7 @@ ) entry( - index = 105, + index = 99, label = "X + CCH3X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(2.60937,'eV/molecule'), T0=(1,'K')), @@ -2140,7 +2010,7 @@ ) entry( - index = 106, + index = 100, label = "CHCHX <=> CHX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.30823,'eV/molecule'), T0=(1,'K')), @@ -2160,7 +2030,7 @@ ) entry( - index = 107, + index = 101, label = "X + CCHX <=> HX + CCX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.51219,'eV/molecule'), T0=(1,'K')), @@ -2180,7 +2050,7 @@ ) entry( - index = 108, + index = 102, label = "CCHX <=> CX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.23943,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt b/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt index ba77dfe981..23eda8d9d8 100644 --- a/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/Ru/dictionary.txt @@ -16,59 +16,59 @@ CH3CH2CH3X 12 X u0 p0 c0 HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X u0 p0 c0 {1,S} CH3CH2CH2X 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {2,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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 X u0 p0 c0 {1,S} CH3CH2CHX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,D} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 X u0 p0 c0 {1,S} +11 X u0 p0 c0 {3,S} CH3CCH3X 1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} @@ -83,15 +83,15 @@ CH3CCH3X 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} +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 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 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 X u0 p0 c0 {2,S} 10 X u0 p0 c0 {3,D} CH3CH2CX @@ -106,38 +106,38 @@ CH3CH2CX 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 X u0 p0 c0 {3,D} -10 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 X u0 p0 c0 {1,S} +10 X u0 p0 c0 {3,D} 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} 3 C u0 p0 c0 {1,S} {9,T} -4 X u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 X u0 p0 c0 {1,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} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {7,S} {9,D} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 X u0 p0 c0 {2,D} -8 X u0 p0 c0 {3,D} -9 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 X u0 p0 c0 {2,D} +9 X u0 p0 c0 {3,D} N2 1 N u0 p1 c0 {2,T} @@ -148,15 +148,15 @@ NX 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -174,14 +174,14 @@ C2H4 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} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {1,S} +8 X u0 p0 c0 {2,S} CCX 1 C u0 p0 c0 {2,S} {3,T} @@ -198,46 +198,32 @@ H2 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} +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 X u0 p0 c0 {2,D} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} +8 X 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} +CH2CHX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 X u0 p0 c0 {1,S} +7 X u0 p0 c0 {2,D} 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} +2 C u0 p0 c0 {1,S} {6,S} {7,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 X u0 p0 c0 {2,D} -7 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 X u0 p0 c0 {2,D} CH3CX 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -248,16 +234,49 @@ CH3CX 6 X u0 p0 c0 {2,T} CHCX -1 C u0 p0 c0 {2,S} {3,D} {4,S} +1 C u0 p0 c0 {2,S} {3,S} {4,D} 2 C u0 p0 c0 {1,S} {5,T} -3 X u0 p0 c0 {1,D} -4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} 5 X u0 p0 c0 {2,T} -CHX -1 C u0 p0 c0 {2,T} {3,S} -2 X u0 p0 c0 {1,T} +CH2X +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,D} + +CH3X +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 X u0 p0 c0 {1,S} + +CHX +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,T} + +OCHX +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 X u0 p0 c0 {2,D} +5 X u0 p0 c0 {1,S} + +OX +1 O u0 p2 c0 {2,D} +2 X u0 p0 c0 {1,D} + +COX +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 X u0 p0 c0 {2,D} + +CO +1 O u0 p1 c+1 {2,T} +2 C u0 p1 c-1 {1,T} H2OX 1 O u0 p2 c0 {2,S} {3,S} @@ -267,83 +286,60 @@ H2OX OHX 1 O u0 p2 c0 {2,S} {3,S} -2 X u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,S} -CH3X +CH4 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 X u0 p0 c0 {1,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} 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} +2 N u1 p1 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} +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} -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} +CH2CX +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,T} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} - -CO2 -1 C u0 p0 c0 {2,D} {3,D} -2 O u0 p2 c0 {1,D} -3 O u0 p2 c0 {1,D} +5 X u0 p0 c0 {1,S} +6 X u0 p0 c0 {2,T} 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} +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 {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} +NOX +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 X u0 p0 c0 {2,S} + +CO2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} + diff --git a/input/kinetics/libraries/Surface/cathub/Ru/reactions.py b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py index 86b18ce393..59ee19d5a5 100644 --- a/input/kinetics/libraries/Surface/cathub/Ru/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/Ru/reactions.py @@ -271,7 +271,7 @@ index = 13, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.271831,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDA1""", longDesc = """ @@ -280,8 +280,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", @@ -351,7 +350,7 @@ index = 17, label = "X + C2H4 + X <=> CH2CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.171177,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MzM4ODQ2""", longDesc = """ @@ -360,8 +359,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "001", @@ -567,28 +565,8 @@ facet = "211", ) -# entry( -# index = 28, -# label = "HX <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(0.08,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NjIx""", -# longDesc = -# """ -# equation : H** -> ** + H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -0.94 eV - -# A factor estimation = kb*298/h/10 s^-1 -# """, -# metal = "Ru", -# facet = "1", -# ) - entry( - index = 29, + index = 28, label = "OCHX <=> OX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), @@ -608,7 +586,7 @@ ) entry( - index = 30, + index = 29, label = "NH3X + X <=> HX + NH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.75,'eV/molecule'), T0=(1,'K')), @@ -628,7 +606,7 @@ ) entry( - index = 31, + index = 30, label = "CHX + X <=> CX + HX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.03,'eV/molecule'), T0=(1,'K')), @@ -648,7 +626,7 @@ ) entry( - index = 32, + index = 31, label = "COX + X <=> CX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.82,'eV/molecule'), T0=(1,'K')), @@ -667,31 +645,11 @@ facet = "211", ) -# entry( -# index = 33, -# label = "H + X <=> HX", -# degeneracy = 1.0, -# kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(2.97,'eV/molecule'), T0=(1,'K')), -# shortDesc = """cathub_id:UmVhY3Rpb246NTk0""", -# longDesc = -# """ -# equation : H(g) + * -> H* -# dft_code : DACAPO -# dftFunctional : PW91 -# pubId: FerrinHydrogen2012 -# reactionEnergy: -2.97 eV - -# A factor estimation = kb*298/h/10 s^-1 / 2.483e-05 mol/m^2 (surface site density for Pt111) -# """, -# metal = "Ru", -# facet = "1", -# ) - entry( - index = 34, + index = 32, label = "CO + X + X <=> CX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.137,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIzMQ==""", longDesc = """ @@ -700,15 +658,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", ) entry( - index = 35, + index = 33, label = "H2OX + X <=> HX + OHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.946,'eV/molecule'), T0=(1,'K')), @@ -728,7 +685,7 @@ ) entry( - index = 36, + index = 34, label = "CH2X + X <=> HX + CHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.38,'eV/molecule'), T0=(1,'K')), @@ -748,7 +705,7 @@ ) entry( - index = 37, + index = 35, label = "CH3X + X <=> HX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.7,'eV/molecule'), T0=(1,'K')), @@ -768,7 +725,7 @@ ) entry( - index = 38, + index = 36, label = "CH3CHX + X <=> CHX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.97,'eV/molecule'), T0=(1,'K')), @@ -788,10 +745,10 @@ ) entry( - index = 39, + index = 37, label = "CH4 + X + X <=> HX + CH3X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=6.03559, n=0, Ea=(1.06,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTMy""", longDesc = """ @@ -800,15 +757,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "111", ) entry( - index = 40, + index = 38, label = "OHX + X <=> HX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.119,'eV/molecule'), T0=(1,'K')), @@ -828,10 +784,10 @@ ) entry( - index = 41, + index = 39, label = "NO + X + X <=> NX + OX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-2.025,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTIwMg==""", longDesc = """ @@ -840,18 +796,17 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", ) entry( - index = 42, + index = 40, label = "NH3 + X + X <=> HX + NH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(0.3,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTE1OA==""", longDesc = """ @@ -860,15 +815,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", ) entry( - index = 43, + index = 41, label = "NHX + X <=> HX + NX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.1,'eV/molecule'), T0=(1,'K')), @@ -888,7 +842,7 @@ ) entry( - index = 44, + index = 42, label = "CH3CX + X <=> CX + CH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(1.12,'eV/molecule'), T0=(1,'K')), @@ -908,10 +862,10 @@ ) entry( - index = 45, + index = 43, label = "H2O + X + X <=> HX + OHX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1.74367, n=0, Ea=(0.739,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246MTM4NA==""", longDesc = """ @@ -920,15 +874,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "111", ) entry( - index = 46, + index = 44, label = "CH2CX <=> CX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.36,'eV/molecule'), T0=(1,'K')), @@ -948,7 +901,7 @@ ) entry( - index = 47, + index = 45, label = "CH2CHX <=> CHX + CH2X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(6.20932e+11,'s^-1','*|/',100), n=0, Ea=(1.45,'eV/molecule'), T0=(1,'K')), @@ -968,10 +921,10 @@ ) entry( - index = 48, + index = 46, label = "CH3CH2CH3 + X + X <=> CH3X + CH3CH2X", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=74.3003, n=0, Ea=(1.709,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTE1""", longDesc = """ @@ -980,15 +933,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", ) entry( - index = 49, + index = 47, label = "NH2X + X <=> HX + NHX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.43,'eV/molecule'), T0=(1,'K')), @@ -1008,7 +960,7 @@ ) entry( - index = 50, + index = 48, label = "NOX + X <=> NX + OX", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^2/(mol*s)','*|/',100), n=0, Ea=(0.61,'eV/molecule'), T0=(1,'K')), @@ -1028,10 +980,10 @@ ) entry( - index = 51, + index = 49, label = "CO2 + X + X <=> OX + COX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.009,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246OTcy""", longDesc = """ @@ -1040,15 +992,14 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "Ru", facet = "211", ) entry( - index = 52, + index = 50, label = "X + NH3 <=> NH3X", degeneracy = 1.0, kinetics = SurfaceArrhenius(A=(2.50073e+16,'m^3/(mol*s)','*|/',100), n=0, Ea=(0.42,'eV/molecule'), T0=(1,'K')), diff --git a/input/kinetics/libraries/Surface/cathub/W/dictionary.txt b/input/kinetics/libraries/Surface/cathub/W/dictionary.txt index 0dfe8baa35..e096e116b2 100644 --- a/input/kinetics/libraries/Surface/cathub/W/dictionary.txt +++ b/input/kinetics/libraries/Surface/cathub/W/dictionary.txt @@ -10,19 +10,19 @@ NX 2 X u0 p0 c0 {1,T} HX -1 X u0 p0 c0 {2,S} -2 H u0 p0 c0 {1,S} +1 H u0 p0 c0 {2,S} +2 X 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} +1 N u0 p1 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 X u0 p0 c0 {1,D} NH2X 1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 X u0 p0 c0 {1,S} +2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +4 X u0 p0 c0 {1,S} NH3X 1 N u0 p1 c0 {2,S} {3,S} {4,S} @@ -31,7 +31,3 @@ NH3X 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 index e004113a02..72a20f89e9 100644 --- a/input/kinetics/libraries/Surface/cathub/W/reactions.py +++ b/input/kinetics/libraries/Surface/cathub/W/reactions.py @@ -11,7 +11,7 @@ index = 0, label = "X + X + N2 <=> NX + NX", degeneracy = 1.0, - kinetics = SurfaceArrhenius(A=(1.00714e+21,'m^5/(mol^2*s)','*|/',100), n=0, Ea=(-0.824935,'eV/molecule'), T0=(1,'K')), + kinetics = StickingCoefficient(A=1, n=0, Ea=(-0.824935,'eV/molecule'), T0=(1,'K')), shortDesc = """cathub_id:UmVhY3Rpb246NDMzMDUz""", longDesc = """ @@ -20,8 +20,7 @@ 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) +A determined such that the sticking coeff is >= .1 at 3000K """, metal = "W", facet = "211", @@ -87,43 +86,3 @@ 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", -# ) -