diff --git a/examples/rmg/CO2RR/input.py b/examples/rmg/CO2RR/input.py index cdfd4183ae..af4516fe8c 100644 --- a/examples/rmg/CO2RR/input.py +++ b/examples/rmg/CO2RR/input.py @@ -7,16 +7,16 @@ # Data sources database( - thermoLibraries=['surfaceThermoPt111', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo', 'electrocatThermo', - 'CO2RR_Adsorbates_Ag111', + thermoLibraries=['CO2RR_Adsorbates_Ag111', + 'surfaceThermoPt111', 'primaryThermoLibrary', + 'thermo_DFT_CCSDTF12_BAC','DFT_QCI_thermo', 'electrocatThermo', ], - reactionLibraries = [('Surface/CPOX_Pt/Deutschmann2006_adjusted', False), - 'CO2RR_DFT_Ag111', + reactionLibraries = ['CO2RR_DFT_Ag111', + ('Surface/CPOX_Pt/Deutschmann2006_adjusted', False), ], seedMechanisms = [], kineticsDepositories = ['training'], kineticsFamilies = ['electrochem', - # 'surface', 'Surface_Abstraction', 'Surface_Abstraction_vdW', 'Surface_Abstraction_Single_vdW', @@ -185,12 +185,10 @@ liqPotential=(0,'V'), surfPotential=(-2.0,'V'), initialConcentrations={ - "CO2": (1e-3,'mol/cm^3'), + "CO2": (33.0,'mol/m^3'), "proton": (1e-4,'mol/m^3'), }, initialSurfaceCoverages={ - # "HX": 0.5, - # # "CXO2": 0.0, "CHO2X": 0.1, "CO2HX": 0.1, "vacantX": 0.1, @@ -201,7 +199,7 @@ 'CHOX': 0.04, 'CH2OX': 0.01 }, - surfaceVolumeRatio=(1.0e5, 'm^-1'), + surfaceVolumeRatio=(1.0e4, 'm^-1'), terminationTime=(1.0e3,'sec'), # terminationConversion={'CO2': 0.90}, # constantSpecies=["proton"], @@ -212,12 +210,10 @@ liqPotential=(0,'V'), surfPotential=(-1.5,'V'), initialConcentrations={ - "CO2": (1e-3,'mol/cm^3'), + "CO2": (33.0,'mol/m^3'), "proton": (1e-4,'mol/m^3'), }, initialSurfaceCoverages={ - # "HX": 0.5, - # # "CXO2": 0.0, "CHO2X": 0.1, "CO2HX": 0.1, "vacantX": 0.1, @@ -228,7 +224,7 @@ 'CHOX': 0.04, 'CH2OX': 0.01 }, - surfaceVolumeRatio=(1.0e5, 'm^-1'), + surfaceVolumeRatio=(1.0e4, 'm^-1'), terminationTime=(1.0e3,'sec'), # terminationConversion={'CO2': 0.90}, # constantSpecies=["proton"], @@ -239,12 +235,10 @@ liqPotential=(0,'V'), surfPotential=(-1.0,'V'), initialConcentrations={ - "CO2": (1e-3,'mol/cm^3'), + "CO2": (33.0,'mol/m^3'), "proton": (1e-4,'mol/m^3'), }, initialSurfaceCoverages={ - # "HX": 0.5, - # # "CXO2": 0.0, "CHO2X": 0.1, "CO2HX": 0.1, "vacantX": 0.1, @@ -255,7 +249,7 @@ 'CHOX': 0.04, 'CH2OX': 0.01 }, - surfaceVolumeRatio=(1.0e5, 'm^-1'), + surfaceVolumeRatio=(1.0e4, 'm^-1'), terminationTime=(1.0e3,'sec'), # terminationConversion={'CO2': 0.90}, # constantSpecies=["proton"], @@ -293,7 +287,7 @@ generatedSpeciesConstraints( allowed=['input species','reaction libraries'], maximumSurfaceSites=2, - maximumCarbonAtoms=2, + maximumCarbonAtoms=3, maximumOxygenAtoms=2, maximumRadicalElectrons=1, )