Abstract
We investigate the accuracy of carbon monoxide adsorption energies
and site preferences for the metals Ag, Al, Au, Co, Cu, Fe, Ir, Mo,
Ni, Pd, Pt, Re, Rh, Ru, W, and Zn using the RPBE functional with
a recently suggested empirical adsorption energy correction for carbon
monoxide based on the internal CO stretch vibrational frequency.
We find that when including the correction, the adsorption site preference
for six of the metals changes, and all adsorption site predictions
become accurate. We also collect a large number of experimental studies
for comparison with our calculated adsorption energies. The mean
absolute deviation including the correction is found to be less than
0.2 eV, showing that the RPBE functional gives a much better
quantitative agreement between experiments and calculations than
the PW91 functional.
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