Uncommented some PCET family rules

ReactionMechanismGenerator · Nov 6, 2024 · 730e97f · 730e97f
1 parent 1e0c67b
commit 730e97f
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Showing 4 changed files with 85 additions and 85 deletions.
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py
@@ -7,20 +7,20 @@
 Surface adsorption of a single radical forming a single bond to the surface site
 """
 
-# entry(
-#     index = 1,
-#     label = "Adsorbate;Proton;Electron",
-#     kinetics = SurfaceChargeTransfer(
-#         A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
-#         n = 0, # temperature coeff, 0 default
-#         V0 = None, # Reference potential
-#         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff
-#     ),
-#     rank = 0,
-#     shortDesc = u"""Default""",
-#     longDesc = u"""https://doi.org/10.1021/jp4100608"""
-# )
+entry(
+    index = 1,
+    label = "Adsorbate;Proton",
+    kinetics = SurfaceChargeTransfer(
+        A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+        n = 0, # temperature coeff, 0 default
+        V0 = None, # Reference potential
+        Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+        electrons = -1, # electron stochiometric coeff
+    ),
+    rank = 0,
+    shortDesc = u"""Default""",
+    longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
 
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py
@@ -7,20 +7,20 @@
 Surface adsorption of a single radical forming a single bond to the surface site
 """
 
-# entry(
-#     index = 1,
-#     label = "Adsorbate;Proton;Electron",
-#     kinetics = SurfaceChargeTransfer(
-#         A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
-#         n = 0, # temperature coeff, 0 default
-#         V0 = None, # Reference potential
-#         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff
-#     ),
-#     rank = 0,
-#     shortDesc = u"""Default""",
-#     longDesc = u"""https://doi.org/10.1021/jp4100608"""
-# )
+entry(
+    index = 1,
+    label = "Adsorbate;Proton",
+    kinetics = SurfaceChargeTransfer(
+        A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+        n = 0, # temperature coeff, 0 default
+        V0 = None, # Reference potential
+        Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+        electrons = -1, # electron stochiometric coeff
+    ),
+    rank = 0,
+    shortDesc = u"""Default""",
+    longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
 
diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py
@@ -7,23 +7,23 @@
 Surface adsorption of a single radical forming a single bond to the surface site
 """
 
-# entry(
-#     index = 0,
-#     label = "Adsorbate;Proton",
-#     kinetics = SurfaceChargeTransfer(
-#         alpha = 0.25,
-#         A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
-#         n = 0, # temperature coeff, 0 default
-#         V0 = None, # Reference potential
-#         Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff
-#     ),
-#     rank = 0,
-#     shortDesc = u"""Default""",
-#     longDesc = u""""""
-# )
+entry(
+    index = 0,
+    label = "Adsorbate;Proton",
+    kinetics = SurfaceChargeTransfer(
+        alpha = 0.25,
+        A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+        n = 0, # temperature coeff, 0 default
+        V0 = None, # Reference potential
+        Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+        electrons = -1, # electron stochiometric coeff
+    ),
+    rank = 0,
+    shortDesc = u"""Default""",
+    longDesc = u""""""
+)
 
 entry(
     index = 1,
@@ -105,7 +105,7 @@
         A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
         n = 0, # temperature coeff, 0 default
         V0 = None, # Reference potential
-        Ea = (10, 'kJ/mol'), # 
+        Ea = (10, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
         electrons = -1, # electron stochiometric coeff
@@ -123,7 +123,7 @@
         A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
         n = 0, # temperature coeff, 0 default
         V0 = None, # Reference potential
-        Ea = (20, 'kJ/mol'), # 
+        Ea = (20, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
         electrons = -1, # electron stochiometric coeff
@@ -141,7 +141,7 @@
         A = (2.5e10, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
         n = 0, # temperature coeff, 0 default
         V0 = None, # Reference potential
-        Ea = (20, 'kJ/mol'), # 
+        Ea = (20, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
         electrons = -1, # electron stochiometric coeff

diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py
@@ -7,38 +7,38 @@
 Surface adsorption of a single radical forming a single bond to the surface site
 """
 
-# entry(
-#     index = 1,
-#     label = "Adsorbate;Proton;Electron",
-#     kinetics = SurfaceChargeTransfer(
-#         A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
-#         n = 0, # temperature coeff, 0 default
-#         V0 = None, # Reference potential
-#         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff
-#     ),
-#     rank = 0,
-#     shortDesc = u"""Default""",
-#     longDesc = u"""https://doi.org/10.1021/jp4100608"""
-# )
+entry(
+    index = 1,
+    label = "Adsorbate;Proton",
+    kinetics = SurfaceChargeTransfer(
+        A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+        n = 0, # temperature coeff, 0 default
+        V0 = None, # Reference potential
+        Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+        electrons = -1, # electron stochiometric coeff
+    ),
+    rank = 0,
+    shortDesc = u"""Default""",
+    longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)
 
-# entry(
-#     index = 2,
-#     label = "O=C=OX;Proton;Electron",
-#     kinetics = SurfaceChargeTransfer(
-#         alpha = 0.25,
-#         A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
-#         n = 0, # temperature coeff, 0 default
-#         V0 = None, # Reference potential
-#         Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
-#         Tmin = (200, 'K'),
-#         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff
-#     ),
-#     rank = 0,
-#     shortDesc = u"""Default""",
-#     longDesc = u"""https://doi.org/10.1021/jp4100608"""
-# )
+entry(
+    index = 2,
+    label = "O=C=OX;Proton",
+    kinetics = SurfaceChargeTransfer(
+        alpha = 0.25,
+        A = (2.5e14, 'm^3/(mol*s)'), # pre-exponential factor estimate 10^11 s^-1 * 2.5e5 m^2/mol / 1000 m^3/mol H+
+        n = 0, # temperature coeff, 0 default
+        V0 = None, # Reference potential
+        Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
+        Tmin = (200, 'K'),
+        Tmax = (3000, 'K'),
+        electrons = -1, # electron stochiometric coeff
+    ),
+    rank = 0,
+    shortDesc = u"""Default""",
+    longDesc = u"""https://doi.org/10.1021/jp4100608"""
+)