Updating example input files.

ReactionMechanismGenerator · Apr 22, 2019 · e64d0c4 · e64d0c4
1 parent 73a2349
commit e64d0c4
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Showing 2 changed files with 14 additions and 9 deletions.
diff --git a/examples/rmg/catalysis/ch4_o2/input.py b/examples/rmg/catalysis/ch4_o2/input.py
@@ -6,10 +6,11 @@
     kineticsDepositories = ['training'],
     kineticsFamilies = ['surface','default'],
     kineticsEstimator = 'rate rules',
-    bindingEnergies = {
-                       'C':(-6.364, 'eV/molecule'), # Pt(111)
-                       'H':(-2.778, 'eV/molecule'), # UNKNOWN! (Using Ni value from Blaylock)
-                       'O':(-3.481, 'eV/molecule'), # Pt(111)
+    bindingEnergies = { # default values for Pt(111)
+                       'H':(-2.479, 'eV/molecule'),
+                       'O':(-3.586, 'eV/molecule'),
+                       'C':(-6.750, 'eV/molecule'),
+                       'N':(-4.352, 'eV/molecule'),
                        },
 )
 
@@ -19,7 +20,6 @@
     structure=SMILES("[CH4]"),
 )
 
-
 species(
    label='O2',
    reactive=True,
@@ -36,7 +36,6 @@
     structure=SMILES("N#N"),
 )
 
-#-------
 species(
     label='vacantX',
     reactive=True,
@@ -70,7 +69,7 @@
     toleranceKeepInEdge=0.0,
     toleranceMoveToCore=1e-5,
     toleranceInterruptSimulation=0.1,
-    maximumEdgeSpecies=100000
+    maximumEdgeSpecies=100000,
 )
 
 options(

diff --git a/examples/rmg/catalysis/methane_steam/input.py b/examples/rmg/catalysis/methane_steam/input.py
@@ -1,11 +1,17 @@
 # Data sources
 database(
-    thermoLibraries=['surfaceThermo', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'],
+    thermoLibraries=['surfaceThermoPt', 'primaryThermoLibrary', 'thermo_DFT_CCSDTF12_BAC'],
     reactionLibraries = [('Surface/Deutschmann_Ni', True)],
     seedMechanisms = [],
     kineticsDepositories = ['training'],
-    kineticsFamilies = 'default',
+    kineticsFamilies = ['surface','default'],
     kineticsEstimator = 'rate rules',
+    bindingEnergies = { # default values for Pt(111)
+                       'H':(-2.479, 'eV/molecule'),
+                       'O':(-3.586, 'eV/molecule'),
+                       'C':(-6.750, 'eV/molecule'),
+                       'N':(-4.352, 'eV/molecule'),
+                       },
 )
 
 # List of species