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

Density functional theory calculations have been performed on Pt, Pd and Ni {111} surfaces showing a considerable difference in adsorption energies fo r 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 metal s for hydrogenation.