Adsorption of H 2S, HS, S, and H on a stepped Fe(310) surface

Using periodic density functional theory we studied adsorption of H 2S, HS, S and H on the Fe(310) stepped surface, comparing our results with those on Fe(100). H 2S is predicted to weakly adsorb on all high-symmetry sites, with the bridge site at the step edge as preferred one, oriented perpendicularly to the (100) terraces with the two H atoms pointing out of the surface. Adsorption of HS, S, and H is more stable on the bridge, four-fold hollow, and three-fold hollow sites, respectively. The detailed analysis of the computed local density of states show common trends with the behavior of adsorption energies and is able to account for energy differences of all species adsorbed on Fe(100) and Fe(310). Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2010