Ab initio simulation of the interaction of hydrogen with the {111} surfaces of platinum, palladium and nickel. A possible explanation for their difference in hydrogenation activity

Abstract

Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies for different sites on Pd and Ni while Pt shows an almost uniform adsorption energy which may be linked to the difference in activity of the these metals for hydrogenation.