Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface
ETSF, CNISM and Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, Via Cozzi 53, 20125 Milano, Italy
Corresponding author: a firstname.lastname@example.org
Revised: 25 October 2010
Published online: 15 December 2010
Using periodic density functional theory we studied adsorption of H2S, HS, S and H on the Fe(310) stepped surface, comparing our results with those on Fe(100). H2S 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).
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2010