Dissociation vdW

ReactionMechanismGenerator · Jul 10, 2024 · f1901c3 · f1901c3
1 parent 15007e3
commit f1901c3
Showing 1 changed file with 4 additions and 107 deletions.
diff --git 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)
-"""
-)
+)