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Updated default binding energies for Pt(111).
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Linear scaling relations are used to correct the Pt reference data
in the database, to new arbitrary metals. This is the presumption
for the reference point.
As provided by Katrin Blondal.
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rwest committed Mar 31, 2019
1 parent d55d882 commit 73a2349
Showing 1 changed file with 6 additions and 5 deletions.
11 changes: 6 additions & 5 deletions rmgpy/data/thermo.py
Original file line number Diff line number Diff line change
Expand Up @@ -1264,7 +1264,7 @@ def getThermoData(self, species, trainingSet=None):
def setDeltaAtomicAdsorptionEnergies(self, bindingEnergies):
"""
Sets and stores the change in atomic binding energy between
the desired and the Ni(111) default.
the desired and the Pt(111) default.
:param bindingEnergies: the required binding energies
:return: None (stores result in self.deltaAtomicAdsorptionEnergy)
Expand All @@ -1277,11 +1277,12 @@ def setDeltaAtomicAdsorptionEnergies(self, bindingEnergies):
'H': rmgpy.quantity.Energy(-2.778, 'eV/molecule'),
'O': rmgpy.quantity.Energy(-4.485, 'eV/molecule')
}
# These are for Pt, from Abild-Pedersen Phys Rev Lett 2007
# These are for Pt, from Katrin
deltaAtomicAdosrptionEnergy = {
'C': rmgpy.quantity.Energy(-6.364, 'eV/molecule'),
'H': rmgpy.quantity.Energy(-2.778, 'eV/molecule'), # UNKNOWN!!! (using Ni value from Blaylock)
'O': rmgpy.quantity.Energy(-3.481, 'eV/molecule')
'C': rmgpy.quantity.Energy(-6.750, 'eV/molecule'),
'H': rmgpy.quantity.Energy(-2.479, 'eV/molecule'),
'O': rmgpy.quantity.Energy(-3.586, 'eV/molecule'),
'N': rmgpy.quantity.Energy(-4.352, 'eV/molecule'),
}
for element in 'CHO':
deltaAtomicAdosrptionEnergy[element].value_si = bindingEnergies[element].value_si - deltaAtomicAdosrptionEnergy[element].value_si
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