MultiArr -> Arr for cathub reactions

The duplicate cathub reactions were converted to MultiArrh. However, we do not want to add these rates together, so I converted them to SurfaceArrhenius and selected the more recent calculation (SchumannSelectivity2018)
ReactionMechanismGenerator · Jul 26, 2021 · 15df377 · 15df377
1 parent e90a3b4
commit 15df377
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diff --git a/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py b/input/kinetics/libraries/Surface/CPOX_Pt/Deutschmann2006_adjusted/reactions.py
@@ -31,22 +31,22 @@
 	metal = "Pt",
 )
 
-#CFG: O2 is a special case: we need to treat it separately
+# CFG: O2 is a special case: we need to treat it separately
 # reverse of R10
-# entry(
-#     index = 2,
-#     label = "O2 + Pt + Pt <=> OX + OX",
-#     kinetics = SurfaceArrhenius(
-#         A=(1.89E21, 'cm^5/(mol^2*s)'),
-#         n = -0.5,
-#         Ea=(0.0, 'J/mol'),
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#     ),
-#     shortDesc = u"""Default""",
-#     longDesc = u"""R2""",
-# 	metal = "Pt",
-# )
+entry(
+    index = 2,
+    label = "O2 + Pt + Pt <=> OX + OX",
+    kinetics = SurfaceArrhenius(
+        A=(1.89E21, 'cm^5/(mol^2*s)'),
+        n = -0.5,
+        Ea=(0.0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R2""",
+	metal = "Pt",
+)
 
 # reverse of R34
 # entry(
@@ -129,20 +129,20 @@
 )
 
 #CFG: CO is a special case: we need to treat it separately
-# entry(
-#     index = 8,
-#     label = "CO + Pt <=> OCX",
-#     kinetics = StickingCoefficient(
-#         A = 8.4E-1,
-#         n = 0,
-#         Ea=(0, 'J/mol'),
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#     ),
-#     shortDesc = u"""Default""",
-#     longDesc = u"""R8""",
-# 	metal = "Pt",
-# )
+entry(
+    index = 8,
+    label = "CO + Pt <=> OCX",
+    kinetics = StickingCoefficient(
+        A = 8.4E-1,
+        n = 0,
+        Ea=(0, 'J/mol'),
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+    ),
+    shortDesc = u"""Default""",
+    longDesc = u"""R8""",
+	metal = "Pt",
+)
 
 
 #endothermic - reverse of R1
@@ -163,22 +163,22 @@
 # )
 
 #endothermic - reverse of R2
-entry(
-   index = 10,
-   label = "OX + OX <=> Pt + Pt + O2",
-   kinetics = SurfaceArrhenius(
-       A=(3.7E17, 'm^2/(mol*s)'),
-       n = 0,
-       Ea=(278700.0, 'J/mol'),
-       Tmin = (200, 'K'),
-       Tmax = (3000, 'K'),
-       coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}},
-   ),
-   shortDesc = u"""Default""",
-   longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match
-   endothermicity of reaction.""",
-   metal = "Pt",
-)
+# entry(
+#    index = 10,
+#    label = "OX + OX <=> Pt + Pt + O2",
+#    kinetics = SurfaceArrhenius(
+#        A=(3.7E17, 'm^2/(mol*s)'),
+#        n = 0,
+#        Ea=(278700.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#        coverage_dependence = {'OX': {'a': 0.0, 'm': 0.0, 'E': (-188280, 'J/mol')}},
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R10. Ea raised from 235.5 to 278.7 kJ/mol to match
+#    endothermicity of reaction.""",
+#    metal = "Pt",
+# )
 
 #endothermic - reverse of R6
 #entry(
@@ -197,22 +197,22 @@
 #)
 
 #endothermic - reverse of R8
-entry(
-   index = 12,
-   label = "OCX <=> CO + Pt",
-   kinetics = SurfaceArrhenius(
-       A=(1.0E11, '1/s'),
-       n = 0,
-       Ea=(169500.0, 'J/mol'),
-       Tmin = (200, 'K'),
-       Tmax = (3000, 'K'),
-       coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-33000, 'J/mol')}},
-   ),
-   shortDesc = u"""Default""",
-   longDesc = u"""R12. Ea raised from 146.0 to 169.5 kJ/mol to match
-   endothermicity of reaction.""",
-   metal = "Pt",
-)
+# entry(
+#    index = 12,
+#    label = "OCX <=> CO + Pt",
+#    kinetics = SurfaceArrhenius(
+#        A=(1.0E11, '1/s'),
+#        n = 0,
+#        Ea=(169500.0, 'J/mol'),
+#        Tmin = (200, 'K'),
+#        Tmax = (3000, 'K'),
+#        coverage_dependence = {'OCX': {'a': 0.0, 'm': 0.0, 'E': (-33000, 'J/mol')}},
+#    ),
+#    shortDesc = u"""Default""",
+#    longDesc = u"""R12. Ea raised from 146.0 to 169.5 kJ/mol to match
+#    endothermicity of reaction.""",
+#    metal = "Pt",
+# )
 
 #endothermic - reverse of R7
 # entry(

diff --git a/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py b/input/kinetics/libraries/Surface/cathub/Ag-seed/reactions.py
@@ -48,36 +48,36 @@
     facet = "211",
 )
 
-entry(
-    index = 2,
-    label = "CH3X + X <=> HX + CH2X",
-    degeneracy = 1.0,
-    duplicate = True,
-    kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]),
-    shortDesc = """cathub_id:UmVhY3Rpb246ODk3""",
-    longDesc = 
-"""
-equation : CH3* -> CH2* + H*
-dft_code : DACAPO
-dftFunctional : RPBE
-pubId: WangUniversal2011
-reactionEnergy: 1.684 eV
-
-equation : CH3* + * -> CH2* + H*
-dft_code : Quantum ESPRESSO 5.1
-dftFunctional : BEEF-vdW
-pubId: SchumannSelectivity2018
-reactionEnergy: 2.11357453658 eV
-
-
-A factor estimation:
-A factor estimate for dissociation
-A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K
-A/=2.483e-5 mol/m^2 (Pt111 site density)
-""",
-    metal = "Ag",
-    facet = "111",
-)
+# entry(
+#     index = 2,
+#     label = "CH3X + X <=> HX + CH2X",
+#     degeneracy = 1.0,
+#     duplicate = True,
+#     kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.39,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(3.43628e+16,'m^2/(mol*s)'), n=0, Ea=(2.51142,'eV/molecule'), T0=(1,'K'))]),
+#     shortDesc = """cathub_id:UmVhY3Rpb246ODk3""",
+#     longDesc = 
+# """
+# equation : CH3* -> CH2* + H*
+# dft_code : DACAPO
+# dftFunctional : RPBE
+# pubId: WangUniversal2011
+# reactionEnergy: 1.684 eV
+
+# equation : CH3* + * -> CH2* + H*
+# dft_code : Quantum ESPRESSO 5.1
+# dftFunctional : BEEF-vdW
+# pubId: SchumannSelectivity2018
+# reactionEnergy: 2.11357453658 eV
+
+
+# A factor estimation:
+# A factor estimate for dissociation
+# A factor estimated from gas-phase smiles [CH3] from Thermo library: DFT_QCI_thermo and S298=46.44 cal/mol/K
+# A/=2.483e-5 mol/m^2 (Pt111 site density)
+# """,
+#     metal = "Ag",
+#     facet = "111",
+# )
 
 entry(
     index = 3,
@@ -100,34 +100,34 @@
     facet = "211",
 )
 
-entry(
-    index = 4,
-    label = "CH4 + X + X <=> HX + CH3X",
-    degeneracy = 1.0,
-    duplicate = True,
-    kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'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
-
-equation : CH4(g) + 2.0* -> CH3* + H*
-dft_code : Quantum ESPRESSO 5.1
-dftFunctional : BEEF-vdW
-pubId: SchumannSelectivity2018
-reactionEnergy: 1.990026617 eV
-
-
-Could not determine reaction type estimating A = kb/298/h = 6.21e+12
-A/=2.483e-5 mol/m^2 (Pt111 site density)
-""",
-    metal = "Ag",
-    facet = "111",
-)
+# entry(
+#     index = 4,
+#     label = "CH4 + X + X <=> HX + CH3X",
+#     degeneracy = 1.0,
+#     duplicate = True,
+#     kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.49,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(2.5497,'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
+
+# equation : CH4(g) + 2.0* -> CH3* + H*
+# dft_code : Quantum ESPRESSO 5.1
+# dftFunctional : BEEF-vdW
+# pubId: SchumannSelectivity2018
+# reactionEnergy: 1.990026617 eV
+
+
+# Could not determine reaction type estimating A = kb/298/h = 6.21e+12
+# A/=2.483e-5 mol/m^2 (Pt111 site density)
+# """,
+#     metal = "Ag",
+#     facet = "111",
+# )
 
 entry(
     index = 5,
@@ -258,34 +258,34 @@
     facet = "211",
 )
 
-entry(
-    index = 11,
-    label = "H2O + X + X <=> HX + OHX",
-    degeneracy = 1.0,
-    duplicate = True,
-    kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'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
-
-equation : H2O(g) + 2.0* -> OH* + H*
-dft_code : Quantum ESPRESSO 5.1
-dftFunctional : BEEF-vdW
-pubId: SchumannSelectivity2018
-reactionEnergy: 1.12602915458 eV
-
-
-Could not determine reaction type estimating A = kb/298/h = 6.21e+12
-A/=2.483e-5 mol/m^2 (Pt111 site density)
-""",
-    metal = "Ag",
-    facet = "111",
-)
+# entry(
+#     index = 11,
+#     label = "H2O + X + X <=> HX + OHX",
+#     degeneracy = 1.0,
+#     duplicate = True,
+#     kinetics = MultiArrhenius(arrhenius=[SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.783,'eV/molecule'), T0=(1,'K')), SurfaceArrhenius(A=(2.50073e+17,'m^5/(mol^2*s)'), n=0, Ea=(1.73436,'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
+
+# equation : H2O(g) + 2.0* -> OH* + H*
+# dft_code : Quantum ESPRESSO 5.1
+# dftFunctional : BEEF-vdW
+# pubId: SchumannSelectivity2018
+# reactionEnergy: 1.12602915458 eV
+
+
+# Could not determine reaction type estimating A = kb/298/h = 6.21e+12
+# A/=2.483e-5 mol/m^2 (Pt111 site density)
+# """,
+#     metal = "Ag",
+#     facet = "111",
+# )
 
 entry(
     index = 12,