diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index 05527d1507..3d7727612b 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -106,20 +106,6 @@ entry( index = 7, - label = "H2O", - group = -""" -multiplicity [1] -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - -entry( - index = 8, label = "C-OH", group = """ @@ -133,54 +119,7 @@ ) entry( - index = 9, - label = "CH4", - group = -""" -multiplicity [1] -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - -entry( - index = 10, - label = "CH2R", - group = -""" -multiplicity [1] -1 *1 C u0 px cx {2,S} {3,S} {4,D} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 R!H u0 px cx {1,D} -5 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - -entry( - index = 11, - label = "CH3R", - group = -""" -multiplicity [1] -1 R!H u0 px cx {2,S} -2 *1 C u0 px cx {1,S} {3,S} {4,S} {5,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - -entry( - index = 12, + index = 8, label = "C-C", group = """ @@ -193,7 +132,7 @@ ) entry( - index = 13, + index = 9, label = "C-R", group = """ @@ -205,54 +144,12 @@ kinetics = None, ) -entry( - index = 14, - label = "C2H6", - group = -""" -multiplicity [1] -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - -entry( - index = 15, - label = "C2H4", - group = -""" -multiplicity [1] -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *3 Xv u0 p0 c0 -""", - kinetics = None, -) - tree( """ L1: Combined L2: R-H L3: C-H - L4: CH4 - L4: CH2R - L5: C2H4 - L4: CH3R - L5: C2H6 L3: O-H - L4: H2O L3: N-H L2: C-R L3: C-C diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py index ba7b8b7b16..66025e3b3b 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -29,9 +29,9 @@ entry( index = 2, - label = "H2O;VacantSite", + label = "O-H;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (2.09e17, 'm^2/(mol*s)'), + A = (4.18e17, 'm^2/(mol*s)'), n = 0, alpha =0.51, E0 = (97.5, 'kJ/mol'), @@ -43,7 +43,6 @@ longDesc = u""" BEP relation for all metals and facets from Wang et al. "Universal transition state scaling relations for (de)hydrogenation over transition metals", Physical chemistry chemical physics, 2011, 13, 20760-20765, DOI:10.1039/c1cp20547a. Technically this is a relation for dissociative adsorption. -A divided by 2 because of reaction path degeneracy for H2O """ ) @@ -85,71 +84,11 @@ """ ) -entry( - index = 5, - label = "CH4;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (1.045e17, 'm^2/(mol*s)'), - n = 0, - alpha =0.57, - E0 = (75.25, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. -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) -A divided by 4 because of reaction path degeneracy for CH4 -""" -) - -entry( - index = 6, - label = "CH3R;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (1.39e17, 'm^2/(mol*s)'), - n = 0, - alpha =0.57, - E0 = (75.25, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. -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) -A divided by 3 because of reaction path degeneracy for 3 equivalent H atoms for bond fission (example CH3OH) -""" -) - -entry( - index = 7, - label = "CH2R;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (2.09e17, 'm^2/(mol*s)'), - n = 0, - alpha =0.57, - E0 = (75.25, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. -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) -A divided by 2 because of reaction path degeneracy for 2 equivalent H atoms for bond fission (example CH2O) -""" -) - entry( index = 8, label = "C-C;VacantSite", kinetics = SurfaceArrheniusBEP( - A = (2.09e17, 'm^2/(mol*s)'), + A = (4.18e17, 'm^2/(mol*s)'), n = 0, alpha =0.72, E0 = (126.39, 'kJ/mol'), @@ -161,47 +100,5 @@ longDesc = u""" E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. 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) -A divided by 2 because of reaction path degeneracy for 2 equivalent C atoms for bond fission (example CH3CH3) """ -) - - -entry( - index = 9, - label = "C2H6;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (0.69e17, 'm^2/(mol*s)'), - n = 0, - alpha =0.57, - E0 = (75.25, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. -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) -A divided by 6 because of reaction path degeneracy for 6 equivalent H atoms for bond fission (example CH3CH3) -""" -) - -entry( - index = 10, - label = "C2H4;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (1.045e17, 'm^2/(mol*s)'), - n = 0, - alpha =0.57, - E0 = (75.25, 'kJ/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -E0 and alpha are taken from Table 5 for all metals from Sutton and Vlachos, "Ethanol Activation on closed-packed surfaces", Industrial & Engineering Chemistry Research, 2015, 54, 4213-4225, DOI: 10.1021/ie5043374. -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) -A divided by 4 because of reaction path degeneracy for 4 equivalent H atoms for bond fission (example C2H4) -""" -) +) \ No newline at end of file