diff --git a/rmgpy/data/thermo.py b/rmgpy/data/thermo.py index f72a084ebff..4b2912afdc3 100644 --- a/rmgpy/data/thermo.py +++ b/rmgpy/data/thermo.py @@ -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) @@ -1277,13 +1277,14 @@ 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': + for element in 'CHON': deltaAtomicAdosrptionEnergy[element].value_si = bindingEnergies[element].value_si - deltaAtomicAdosrptionEnergy[element].value_si self.deltaAtomicAdsorptionEnergy = deltaAtomicAdosrptionEnergy