diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py index 10d0573d93..81ede9cb59 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/groups.py @@ -35,7 +35,7 @@ """ multiplicity [1] 1 *1 Xv u0 p0 c0 -2 *2 R u0 px cx {3,S} +2 *2 R!H u0 px cx {3,S} 3 *3 R u0 px cx {2,S} """, # Note: shuold we restrict it so atoms *2 and *3 have no charge? @@ -48,21 +48,8 @@ label = "Abstracting", group = """ -1 *5 X u0 p0 c0 {2,S} -2 *4 R ux px cx {1,S} -""", - kinetics = None, -) - -entry( - index = 3, - label = "H-H", - group = -""" -multiplicity [1] -1 *1 Xv u0 p0 c0 -2 *2 H u0 p0 c0 {3,S} -3 *3 H u0 p0 c0 {2,S} +1 *5 X u0 p0 c0 {2,S} +2 *4 R!H ux px cx {1,S} """, kinetics = None, ) @@ -588,7 +575,6 @@ tree( """ L1: Donating - L2: H-H L2: O-R L3: O-H L4: H2O diff --git a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py index 5e9623e43d..93303b330e 100644 --- a/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py +++ b/input/kinetics/families/Surface_Abstraction_Single_vdW/rules.py @@ -12,14 +12,18 @@ index = 1, label = "Donating;Abstracting", kinetics = SurfaceArrheniusBEP( - A = (1.0e13, 'm^2/(mol*s)'), - n = 0, - alpha = 0.5, - E0 = (0, 'kcal/mol'), + A = (4.18e17, 'm^2/(mol*s)'), + n = 0., + alpha =0.94, + E0 = (129.3, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", - longDesc = u"""Made up""" + longDesc = u""" +These numbers for the general BEP are from the abstraction reaction of C-H to O. +BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u +From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111) +""" ) diff --git a/input/kinetics/families/Surface_Abstraction_vdW/rules.py b/input/kinetics/families/Surface_Abstraction_vdW/rules.py index dd35569bde..0002685b56 100644 --- a/input/kinetics/families/Surface_Abstraction_vdW/rules.py +++ b/input/kinetics/families/Surface_Abstraction_vdW/rules.py @@ -12,14 +12,18 @@ index = 1, label = "AdsorbateVdW;Adsorbate1", kinetics = SurfaceArrheniusBEP( - A = (1.0e13, 'm^2/(mol*s)'), - n = 0, - alpha = 0.5, - E0 = (0, 'kcal/mol'), + A = (4.18e17, 'm^2/(mol*s)'), + n = 0., + alpha =0.94, + E0 = (129.3, 'kJ/mol'), Tmin = (200, 'K'), Tmax = (3000, 'K'), ), rank = 0, shortDesc = u"""Default""", - longDesc = u"""Made up""" + longDesc = u""" +These numbers for the general BEP are from the abstraction reaction of C-H to O. +BEP values from "Combined DFT, Microkinetic, and Experimental Study of Ethanol Steam Reforming on Pt", Sutton et al., The Journal of Physical Chemistry C, 2013, 117, 4691-4706, DOI:10.1021/jp312593u +From Table 7 includes beta and alpha position. Pre-exponential coefficient is calculated from 1e13 s^-1 (standard guess from transition state theory) divided by 2.39e-9 mol cm^-2 (surface site density of Pt(111) +""" ) \ No newline at end of file diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index f2c1eb989f..36dad93b66 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -109,25 +109,21 @@ 'Surface_Adsorption_Dissociative', 'Surface_Dissociation', 'Surface_Abstraction', - 'Surface_EleyRideal_Addition_Multiple_Bond', - 'Surface_Migration', 'Surface_Dissociation_Double_vdW', - 'Surface_Addition_Single_vdW', 'Surface_Dissociation_vdW', 'Surface_Abstraction_vdW', 'Surface_Dissociation_Beta', 'Surface_Adsorption_Bidentate', 'Surface_Bidentate_Dissociation', - 'Surface_DoubleBond_to_Bidentate', 'Surface_Dissociation_to_Bidentate', 'Surface_vdW_to_Bidentate', - 'Surface_Abstraction_Single_vdW', 'Surface_Adsorption_Dissociative_Double', 'Surface_Abstraction_Beta', 'Surface_Abstraction_Beta_double_vdW', 'Surface_Dissociation_Double', 'Surface_Dissociation_Beta_vdW', 'Surface_Abstraction_Beta_vdW', + 'Surface_Abstraction_Single_vdW', } # reaction families for halogen chemistry only @@ -147,4 +143,8 @@ # Surface chemistry families that are under development and not yet working well. surface_development = { #'Surface_Adsorption_Double', + 'Surface_EleyRideal_Addition_Multiple_Bond', + 'Surface_Migration', + 'Surface_DoubleBond_to_Bidentate', + 'Surface_Addition_Single_vdW', }