Changed the sign of electrons in PCET families

This is to make them consistent with Li families
ReactionMechanismGenerator · Nov 6, 2024 · 0ed96ac · 0ed96ac
1 parent 730e97f
commit 0ed96ac
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Showing 10 changed files with 46 additions and 46 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
@@ -17,7 +17,7 @@
         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",

diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py
@@ -20,7 +20,7 @@
 #         Ea = (0.61, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -42,7 +42,7 @@
         Ea = (0.44, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -64,7 +64,7 @@
 #         Ea = (0.19, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -86,7 +86,7 @@
 #         Ea = (0.13, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -108,7 +108,7 @@
 #         Ea = (0.77, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -130,7 +130,7 @@
         Ea = (0.44, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -152,7 +152,7 @@
 #         Ea = (0.59, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -174,7 +174,7 @@
 #         Ea = (0.53, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -196,7 +196,7 @@
 #         Ea = (0.62, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -218,7 +218,7 @@
         Ea = (0.37, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -240,7 +240,7 @@
 #         Ea = (0.15, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
 #     longDesc = u"""
@@ -263,7 +263,7 @@
 #         Ea = (0.78, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -285,7 +285,7 @@
         Ea = (0.59, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -307,7 +307,7 @@
 #         Ea = (0.17, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -329,7 +329,7 @@
 #         Ea = (0.09, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -351,7 +351,7 @@
 #         Ea = (1.20, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -373,7 +373,7 @@
         Ea = (0.97, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -395,7 +395,7 @@
 #         Ea = (0.99, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -417,7 +417,7 @@
 #         Ea = (0.43, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -439,7 +439,7 @@
 #         Ea = (0.87, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Tafel""",
@@ -461,7 +461,7 @@
         Ea = (0.48, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""Tafel""",
@@ -483,7 +483,7 @@
 #         Ea = (0.06, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",
@@ -505,7 +505,7 @@
 #         Ea = (0.03, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
 #     longDesc = u"""Heyrovsky""",

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
@@ -17,7 +17,7 @@
         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",

diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py
@@ -20,7 +20,7 @@
 #         Ea = (0.89, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
 #     longDesc = u"""
@@ -43,7 +43,7 @@
         Ea = (0.53, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""
@@ -66,7 +66,7 @@
 #         Ea = (0.14, 'eV/molecule'), # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
 #     longDesc = u"""
@@ -89,7 +89,7 @@
         Ea = (0.12, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""
@@ -112,7 +112,7 @@
         Ea = (0.23, 'eV/molecule'), # activation energy
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff 
+        electrons = 1, # electron stochiometric coeff 
     ),
     shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
     longDesc = u"""

diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py
@@ -18,7 +18,7 @@
         Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",

diff --git a/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py b/input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py
@@ -20,7 +20,7 @@
 #         Ea = (40, 'kJ/mol') # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""Default""",
 #     longDesc = u"""

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
@@ -18,7 +18,7 @@
         Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -36,7 +36,7 @@
         Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -54,7 +54,7 @@
         Ea = (20, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -72,7 +72,7 @@
         Ea = (10, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -90,7 +90,7 @@
         Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -108,7 +108,7 @@
         Ea = (10, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -126,7 +126,7 @@
         Ea = (20, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -144,7 +144,7 @@
         Ea = (20, 'kJ/mol'), #
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",

diff --git a/...netics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py b/...netics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py
@@ -20,7 +20,7 @@
 #         Ea = (40, 'kJ/mol') # activation energy
 #         Tmin = (200, 'K'),
 #         Tmax = (3000, 'K'),
-#         electrons = -1, # electron stochiometric coeff 
+#         electrons = 1, # electron stochiometric coeff 
 #     ),
 #     shortDesc = u"""Default""",
 #     longDesc = u"""

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
@@ -17,7 +17,7 @@
         Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",
@@ -35,7 +35,7 @@
         Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
         Tmin = (200, 'K'),
         Tmax = (3000, 'K'),
-        electrons = -1, # electron stochiometric coeff
+        electrons = 1, # electron stochiometric coeff
     ),
     rank = 0,
     shortDesc = u"""Default""",