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Updated the Pt binding energy values based on recent DFT calculations
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The updated values are consistent with how the atomic binding energies on the other 9 metals are calculated (to be included in the database).
The DFT calculations were conducted by Katrin Blondal and Bjarne Kreitz at Brown University in the fall 2019.
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kblondal authored and mjohnson541 committed Jul 1, 2020
1 parent 17c2d43 commit 7b5b6bd
Showing 1 changed file with 4 additions and 4 deletions.
8 changes: 4 additions & 4 deletions rmgpy/data/thermo.py
Original file line number Diff line number Diff line change
Expand Up @@ -1350,10 +1350,10 @@ def set_delta_atomic_adsorption_energies(self, binding_energies=None):
None, stores result in self.delta_atomic_adsorption_energy
"""
reference_binding_energies = {
'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'),
'C': rmgpy.quantity.Energy(-7.025, 'eV/molecule'),
'H': rmgpy.quantity.Energy(-2.754, 'eV/molecule'),
'O': rmgpy.quantity.Energy(-3.811, 'eV/molecule'),
'N': rmgpy.quantity.Energy(-4.632, 'eV/molecule'),
}

# Use Pt(111) reference if no binding energies are provided
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