Data di Pubblicazione:
2010
Citazione:
Adsorption of H 2S, HS, S, and H on a stepped Fe(310) surface / F. Carone Fabiani, G. Fratesi, G.P. Brivio. - In: THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS. - ISSN 1434-6028. - 78:4(2010 Dec 15), pp. 455-460. [10.1140/epjb/e2010-10616-8]
Abstract:
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).
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
hydrogen-sulfide; metal-surfaces; 1ST principples; dissociation; sulfur; embrittlement; reactivity; desorption; gas; FE
Elenco autori:
F. Carone Fabiani, G. Fratesi, G.P. Brivio
Link alla scheda completa: