Eur. Phys. J. B 78, 455-460 (2010)
https://doi.org/10.1140/epjb/e2010-10616-8

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 filippo.caronefabiani@mater.unimib.it

Received: 7 August 2010
Revised: 25 October 2010
Published online: 15 December 2010

Abstract

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).