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)

Carone Fabiani, F., Fratesi, G., Brivio, G. (2010). Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 78(4), 455-460 [10.1140/epjb/e2010-10616-8].

Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface

BRIVIO, GIANPAOLO
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)
Articolo in rivista - Articolo scientifico
Adsorption; H2S; Fe(310); DFT
English
2010
78
4
455
460
none
Carone Fabiani, F., Fratesi, G., Brivio, G. (2010). Adsorption of H2S, HS, S, and H on a stepped Fe(310) surface. THE EUROPEAN PHYSICAL JOURNAL. B, CONDENSED MATTER PHYSICS, 78(4), 455-460 [10.1140/epjb/e2010-10616-8].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/23484
Citazioni
  • Scopus 17
  • ???jsp.display-item.citation.isi??? 15
Social impact