H2 reactivity on strained pseudomorphic monolayers of Cu and Pd on Ru(0001).

LAURENT, G.; BUSNENGO, H.F.; RIVIÈRE, P.; MARTÍN, F.

PHYSICAL REVIEW B - CONDENSED MATTER AND MATERIALS PHYSICS

AMERICAN PHYSICAL SOCIETY

Año: 2008 vol. 77 p. 193408 - 193411

0163-1829

The dissociative adsorption of H2 on a strained pseudomorphic monolayer of Cu or Pd on a Ru(0001) substrate has been investigated by means of first-principles six-dimensional 6D dynamics calculations. The results show that H2 dissociation is similarly activated on Cu/Ru(0001) and Pd/Ru(0001), while it is nonactivated in Pd(111) and it is strongly activated in Cu(111). A comparison to artificially compressed Pd(111) andexpanded Cu(111) shows that, apart from strain, substrate electronic effects play a very important role. Sincethese effects vary from site to site, a fully 6D analysis of the H2-surface interaction is necessary to understandthe observed reactivity.