Hydrogen adsorption on an open metal surface:: H2/Pd(210) -: art. no. 075420

We present self-consistent density-functional calculations of the adsorption of atomic and molecular hydrogen on the (210) surface of palladium using a plane-wave basis set with optimized ultrasoft pseudopotentials. The layer relaxations of the (210) surface and the preferred adsorption sites for atomic hydrogen adsorption are determined. Furthermore, we show that on the rather open Pd(210) surface a molecular H-2 adsorption state becomes stabilized by the presence of atomic hydrogen on the surface, This provides a consistent explanation of recent experiments. An analysis of the bonding situation in terms of the local density of states is also presented.