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Surface_Bidentate_Dissociation
Surface_Dissociation_to_Bidentate Expand file tree Collapse file tree Original file line number Diff line number Diff line change 99 index = 1 ,
1010 label = "Combined" ,
1111 kinetics = SurfaceArrheniusBEP (
12- A = (2.655E06 , '1/s' ),
13- n = 1.675 ,
14- alpha = 0.821 ,
15- E0 = (34.36 , 'kcal/mol' ),
12+ A = (1.187E12 , '1/s' ),
13+ n = 0.0 ,
14+ alpha = 0.842 ,
15+ E0 = (34.82 , 'kcal/mol' ),
1616 Tmin = (200 , 'K' ),
1717 Tmax = (3000 , 'K' ),
1818 ),
Original file line number Diff line number Diff line change 3737 index = 2 ,
3838 label = "C-H_Bidentate;VacantSite" ,
3939 kinetics = SurfaceArrheniusBEP (
40- A = (4.163e15 , 'm^2/(mol*s)' ),
41- n = 0.279 ,
42- alpha = 0.911 ,
43- E0 = (16.44 , 'kcal/mol' ),
40+ A = (7.250e16 , 'm^2/(mol*s)' ),
41+ n = 0.0 ,
42+ alpha = 0.961 ,
43+ E0 = (22.37 , 'kcal/mol' ),
4444 Tmin = (200 , 'K' ),
4545 Tmax = (3000 , 'K' ),
4646 ),
Original file line number Diff line number Diff line change 1010 index = 1 ,
1111 label = "Combined;VacantSite1;VacantSite2" ,
1212 kinetics = SurfaceArrheniusBEP (
13- A = (2.528E19 , 'm^4/(mol^2*s)' ),
14- n = 0.698 ,
15- alpha = 0.075 ,
16- E0 = (11.12 , 'kcal/mol' ),
13+ A = (5.726E21 , 'm^4/(mol^2*s)' ),
14+ n = 0.0 ,
15+ alpha = 0.0824 ,
16+ E0 = (12.11 , 'kcal/mol' ),
1717 Tmin = (200 , 'K' ),
1818 Tmax = (3000 , 'K' ),
1919 ),
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