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ssun30NellyMitnik
ssun30
authored and
NellyMitnik
committed
Changed the sign of electrons in PCET families
This is to make them consistent with Li families
1 parent 373fea4 commit aea96cf

10 files changed

Lines changed: 46 additions & 46 deletions

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‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
1717
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
1818
Tmin = (200, 'K'),
1919
Tmax = (3000, 'K'),
20-
electrons = -1, # electron stochiometric coeff
20+
electrons = 1, # electron stochiometric coeff
2121
),
2222
rank = 0,
2323
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha/training/reactions.py‎

Lines changed: 23 additions & 23 deletions
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (0.61, 'eV/molecule'), # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
2525
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
2626
# longDesc = u"""Tafel""",
@@ -42,7 +42,7 @@
4242
Ea = (0.44, 'eV/molecule'), # activation energy
4343
Tmin = (200, 'K'),
4444
Tmax = (3000, 'K'),
45-
electrons = -1, # electron stochiometric coeff
45+
electrons = 1, # electron stochiometric coeff
4646
),
4747
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
4848
longDesc = u"""Tafel""",
@@ -64,7 +64,7 @@
6464
# Ea = (0.19, 'eV/molecule'), # activation energy
6565
# Tmin = (200, 'K'),
6666
# Tmax = (3000, 'K'),
67-
# electrons = -1, # electron stochiometric coeff
67+
# electrons = 1, # electron stochiometric coeff
6868
# ),
6969
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
7070
# longDesc = u"""Heyrovsky""",
@@ -86,7 +86,7 @@
8686
# Ea = (0.13, 'eV/molecule'), # activation energy
8787
# Tmin = (200, 'K'),
8888
# Tmax = (3000, 'K'),
89-
# electrons = -1, # electron stochiometric coeff
89+
# electrons = 1, # electron stochiometric coeff
9090
# ),
9191
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
9292
# longDesc = u"""Heyrovsky""",
@@ -108,7 +108,7 @@
108108
# Ea = (0.77, 'eV/molecule'), # activation energy
109109
# Tmin = (200, 'K'),
110110
# Tmax = (3000, 'K'),
111-
# electrons = -1, # electron stochiometric coeff
111+
# electrons = 1, # electron stochiometric coeff
112112
# ),
113113
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
114114
# longDesc = u"""Tafel""",
@@ -130,7 +130,7 @@
130130
Ea = (0.44, 'eV/molecule'), # activation energy
131131
Tmin = (200, 'K'),
132132
Tmax = (3000, 'K'),
133-
electrons = -1, # electron stochiometric coeff
133+
electrons = 1, # electron stochiometric coeff
134134
),
135135
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
136136
longDesc = u"""Tafel""",
@@ -152,7 +152,7 @@
152152
# Ea = (0.59, 'eV/molecule'), # activation energy
153153
# Tmin = (200, 'K'),
154154
# Tmax = (3000, 'K'),
155-
# electrons = -1, # electron stochiometric coeff
155+
# electrons = 1, # electron stochiometric coeff
156156
# ),
157157
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
158158
# longDesc = u"""Heyrovsky""",
@@ -174,7 +174,7 @@
174174
# Ea = (0.53, 'eV/molecule'), # activation energy
175175
# Tmin = (200, 'K'),
176176
# Tmax = (3000, 'K'),
177-
# electrons = -1, # electron stochiometric coeff
177+
# electrons = 1, # electron stochiometric coeff
178178
# ),
179179
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
180180
# longDesc = u"""Heyrovsky""",
@@ -196,7 +196,7 @@
196196
# Ea = (0.62, 'eV/molecule'), # activation energy
197197
# Tmin = (200, 'K'),
198198
# Tmax = (3000, 'K'),
199-
# electrons = -1, # electron stochiometric coeff
199+
# electrons = 1, # electron stochiometric coeff
200200
# ),
201201
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
202202
# longDesc = u"""Tafel""",
@@ -218,7 +218,7 @@
218218
Ea = (0.37, 'eV/molecule'), # activation energy
219219
Tmin = (200, 'K'),
220220
Tmax = (3000, 'K'),
221-
electrons = -1, # electron stochiometric coeff
221+
electrons = 1, # electron stochiometric coeff
222222
),
223223
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
224224
longDesc = u"""Tafel""",
@@ -240,7 +240,7 @@
240240
# Ea = (0.15, 'eV/molecule'), # activation energy
241241
# Tmin = (200, 'K'),
242242
# Tmax = (3000, 'K'),
243-
# electrons = -1, # electron stochiometric coeff
243+
# electrons = 1, # electron stochiometric coeff
244244
# ),
245245
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
246246
# longDesc = u"""
@@ -263,7 +263,7 @@
263263
# Ea = (0.78, 'eV/molecule'), # activation energy
264264
# Tmin = (200, 'K'),
265265
# Tmax = (3000, 'K'),
266-
# electrons = -1, # electron stochiometric coeff
266+
# electrons = 1, # electron stochiometric coeff
267267
# ),
268268
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
269269
# longDesc = u"""Tafel""",
@@ -285,7 +285,7 @@
285285
Ea = (0.59, 'eV/molecule'), # activation energy
286286
Tmin = (200, 'K'),
287287
Tmax = (3000, 'K'),
288-
electrons = -1, # electron stochiometric coeff
288+
electrons = 1, # electron stochiometric coeff
289289
),
290290
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
291291
longDesc = u"""Tafel""",
@@ -307,7 +307,7 @@
307307
# Ea = (0.17, 'eV/molecule'), # activation energy
308308
# Tmin = (200, 'K'),
309309
# Tmax = (3000, 'K'),
310-
# electrons = -1, # electron stochiometric coeff
310+
# electrons = 1, # electron stochiometric coeff
311311
# ),
312312
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
313313
# longDesc = u"""Heyrovsky""",
@@ -329,7 +329,7 @@
329329
# Ea = (0.09, 'eV/molecule'), # activation energy
330330
# Tmin = (200, 'K'),
331331
# Tmax = (3000, 'K'),
332-
# electrons = -1, # electron stochiometric coeff
332+
# electrons = 1, # electron stochiometric coeff
333333
# ),
334334
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
335335
# longDesc = u"""Heyrovsky""",
@@ -351,7 +351,7 @@
351351
# Ea = (1.20, 'eV/molecule'), # activation energy
352352
# Tmin = (200, 'K'),
353353
# Tmax = (3000, 'K'),
354-
# electrons = -1, # electron stochiometric coeff
354+
# electrons = 1, # electron stochiometric coeff
355355
# ),
356356
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
357357
# longDesc = u"""Tafel""",
@@ -373,7 +373,7 @@
373373
Ea = (0.97, 'eV/molecule'), # activation energy
374374
Tmin = (200, 'K'),
375375
Tmax = (3000, 'K'),
376-
electrons = -1, # electron stochiometric coeff
376+
electrons = 1, # electron stochiometric coeff
377377
),
378378
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
379379
longDesc = u"""Tafel""",
@@ -395,7 +395,7 @@
395395
# Ea = (0.99, 'eV/molecule'), # activation energy
396396
# Tmin = (200, 'K'),
397397
# Tmax = (3000, 'K'),
398-
# electrons = -1, # electron stochiometric coeff
398+
# electrons = 1, # electron stochiometric coeff
399399
# ),
400400
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
401401
# longDesc = u"""Heyrovsky""",
@@ -417,7 +417,7 @@
417417
# Ea = (0.43, 'eV/molecule'), # activation energy
418418
# Tmin = (200, 'K'),
419419
# Tmax = (3000, 'K'),
420-
# electrons = -1, # electron stochiometric coeff
420+
# electrons = 1, # electron stochiometric coeff
421421
# ),
422422
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
423423
# longDesc = u"""Heyrovsky""",
@@ -439,7 +439,7 @@
439439
# Ea = (0.87, 'eV/molecule'), # activation energy
440440
# Tmin = (200, 'K'),
441441
# Tmax = (3000, 'K'),
442-
# electrons = -1, # electron stochiometric coeff
442+
# electrons = 1, # electron stochiometric coeff
443443
# ),
444444
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
445445
# longDesc = u"""Tafel""",
@@ -461,7 +461,7 @@
461461
Ea = (0.48, 'eV/molecule'), # activation energy
462462
Tmin = (200, 'K'),
463463
Tmax = (3000, 'K'),
464-
electrons = -1, # electron stochiometric coeff
464+
electrons = 1, # electron stochiometric coeff
465465
),
466466
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
467467
longDesc = u"""Tafel""",
@@ -483,7 +483,7 @@
483483
# Ea = (0.06, 'eV/molecule'), # activation energy
484484
# Tmin = (200, 'K'),
485485
# Tmax = (3000, 'K'),
486-
# electrons = -1, # electron stochiometric coeff
486+
# electrons = 1, # electron stochiometric coeff
487487
# ),
488488
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
489489
# longDesc = u"""Heyrovsky""",
@@ -505,7 +505,7 @@
505505
# Ea = (0.03, 'eV/molecule'), # activation energy
506506
# Tmin = (200, 'K'),
507507
# Tmax = (3000, 'K'),
508-
# electrons = -1, # electron stochiometric coeff
508+
# electrons = 1, # electron stochiometric coeff
509509
# ),
510510
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
511511
# longDesc = u"""Heyrovsky""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
1717
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
1818
Tmin = (200, 'K'),
1919
Tmax = (3000, 'K'),
20-
electrons = -1, # electron stochiometric coeff
20+
electrons = 1, # electron stochiometric coeff
2121
),
2222
rank = 0,
2323
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Alpha_vdW/training/reactions.py‎

Lines changed: 5 additions & 5 deletions
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (0.89, 'eV/molecule'), # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
2525
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
2626
# longDesc = u"""
@@ -43,7 +43,7 @@
4343
Ea = (0.53, 'eV/molecule'), # activation energy
4444
Tmin = (200, 'K'),
4545
Tmax = (3000, 'K'),
46-
electrons = -1, # electron stochiometric coeff
46+
electrons = 1, # electron stochiometric coeff
4747
),
4848
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
4949
longDesc = u"""
@@ -66,7 +66,7 @@
6666
# Ea = (0.14, 'eV/molecule'), # activation energy
6767
# Tmin = (200, 'K'),
6868
# Tmax = (3000, 'K'),
69-
# electrons = -1, # electron stochiometric coeff
69+
# electrons = 1, # electron stochiometric coeff
7070
# ),
7171
# shortDesc = u"""https://doi.org/10.1016/j.cattod.2017.01.050""",
7272
# longDesc = u"""
@@ -89,7 +89,7 @@
8989
Ea = (0.12, 'eV/molecule'), # activation energy
9090
Tmin = (200, 'K'),
9191
Tmax = (3000, 'K'),
92-
electrons = -1, # electron stochiometric coeff
92+
electrons = 1, # electron stochiometric coeff
9393
),
9494
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
9595
longDesc = u"""
@@ -112,7 +112,7 @@
112112
Ea = (0.23, 'eV/molecule'), # activation energy
113113
Tmin = (200, 'K'),
114114
Tmax = (3000, 'K'),
115-
electrons = -1, # electron stochiometric coeff
115+
electrons = 1, # electron stochiometric coeff
116116
),
117117
shortDesc = u"""https://doi.org/10.1016/j.cattod.2018.03.048""",
118118
longDesc = u"""

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/rules.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@
1818
Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
1919
Tmin = (200, 'K'),
2020
Tmax = (3000, 'K'),
21-
electrons = -1, # electron stochiometric coeff
21+
electrons = 1, # electron stochiometric coeff
2222
),
2323
rank = 0,
2424
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta/training/reactions.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (40, 'kJ/mol') # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
2525
# shortDesc = u"""Default""",
2626
# longDesc = u"""

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/rules.py‎

Lines changed: 8 additions & 8 deletions
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@
1818
Ea = (100, 'kJ/mol'), # activation energy at the reversible potential
1919
Tmin = (200, 'K'),
2020
Tmax = (3000, 'K'),
21-
electrons = -1, # electron stochiometric coeff
21+
electrons = 1, # electron stochiometric coeff
2222
),
2323
rank = 0,
2424
shortDesc = u"""Default""",
@@ -36,7 +36,7 @@
3636
Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
3737
Tmin = (200, 'K'),
3838
Tmax = (3000, 'K'),
39-
electrons = -1, # electron stochiometric coeff
39+
electrons = 1, # electron stochiometric coeff
4040
),
4141
rank = 0,
4242
shortDesc = u"""Default""",
@@ -54,7 +54,7 @@
5454
Ea = (20, 'kJ/mol'), # activation energy at the reversible potential
5555
Tmin = (200, 'K'),
5656
Tmax = (3000, 'K'),
57-
electrons = -1, # electron stochiometric coeff
57+
electrons = 1, # electron stochiometric coeff
5858
),
5959
rank = 0,
6060
shortDesc = u"""Default""",
@@ -72,7 +72,7 @@
7272
Ea = (10, 'kJ/mol'), # activation energy at the reversible potential
7373
Tmin = (200, 'K'),
7474
Tmax = (3000, 'K'),
75-
electrons = -1, # electron stochiometric coeff
75+
electrons = 1, # electron stochiometric coeff
7676
),
7777
rank = 0,
7878
shortDesc = u"""Default""",
@@ -90,7 +90,7 @@
9090
Ea = (40, 'kJ/mol'), # activation energy at the reversible potential
9191
Tmin = (200, 'K'),
9292
Tmax = (3000, 'K'),
93-
electrons = -1, # electron stochiometric coeff
93+
electrons = 1, # electron stochiometric coeff
9494
),
9595
rank = 0,
9696
shortDesc = u"""Default""",
@@ -108,7 +108,7 @@
108108
Ea = (10, 'kJ/mol'), #
109109
Tmin = (200, 'K'),
110110
Tmax = (3000, 'K'),
111-
electrons = -1, # electron stochiometric coeff
111+
electrons = 1, # electron stochiometric coeff
112112
),
113113
rank = 0,
114114
shortDesc = u"""Default""",
@@ -126,7 +126,7 @@
126126
Ea = (20, 'kJ/mol'), #
127127
Tmin = (200, 'K'),
128128
Tmax = (3000, 'K'),
129-
electrons = -1, # electron stochiometric coeff
129+
electrons = 1, # electron stochiometric coeff
130130
),
131131
rank = 0,
132132
shortDesc = u"""Default""",
@@ -144,7 +144,7 @@
144144
Ea = (20, 'kJ/mol'), #
145145
Tmin = (200, 'K'),
146146
Tmax = (3000, 'K'),
147-
electrons = -1, # electron stochiometric coeff
147+
electrons = 1, # electron stochiometric coeff
148148
),
149149
rank = 0,
150150
shortDesc = u"""Default""",

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_Dissociation/training/reactions.py‎

Lines changed: 1 addition & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -20,7 +20,7 @@
2020
# Ea = (40, 'kJ/mol') # activation energy
2121
# Tmin = (200, 'K'),
2222
# Tmax = (3000, 'K'),
23-
# electrons = -1, # electron stochiometric coeff
23+
# electrons = 1, # electron stochiometric coeff
2424
# ),
2525
# shortDesc = u"""Default""",
2626
# longDesc = u"""

‎input/kinetics/families/Surface_Proton_Electron_Reduction_Beta_vdW/rules.py‎

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -17,7 +17,7 @@
1717
Ea = (15, 'kJ/mol'), # activation energy at the reversible potential
1818
Tmin = (200, 'K'),
1919
Tmax = (3000, 'K'),
20-
electrons = -1, # electron stochiometric coeff
20+
electrons = 1, # electron stochiometric coeff
2121
),
2222
rank = 0,
2323
shortDesc = u"""Default""",
@@ -35,7 +35,7 @@
3535
Ea = (50, 'kJ/mol'), # activation energy at the reversible potential
3636
Tmin = (200, 'K'),
3737
Tmax = (3000, 'K'),
38-
electrons = -1, # electron stochiometric coeff
38+
electrons = 1, # electron stochiometric coeff
3939
),
4040
rank = 0,
4141
shortDesc = u"""Default""",

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