Hydrogenation of S to H2S on Pt(111): A first-principles study
Data(s) |
08/11/2001
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Resumo |
Density-functional theory has been used to investigate the chemisorption of S, SH, and H2S as well as the coadsorption of S and H and SH and H on Pt(111). In addition reaction pathways and energy profiles for the conversion of adsorbed S and H into gas-phase H2S have been determined. It has been found that S, SH, and H2S bind preferentially at face-centered-cubic (fcc), bridge, and top sites, respectively. Both the S+H and SH+H reactions have high barriers (similar to1 eV) and high exothermicities (similar to1 eV). This reveals that adsorbed H2S and SH are highly unstable adsorbates on Pt(111) and that adsorbed S (and H) is the most stable SHX (X=0,1,2) intermediate on Pt(111) (C) 2001 American Institute of Physics. |
Identificador |
http://www.scopus.com/inward/record.url?scp=0035829647&partnerID=8YFLogxK |
Idioma(s) |
eng |
Direitos |
info:eu-repo/semantics/restrictedAccess |
Fonte |
Michaelides , A & Hu , P 2001 , ' Hydrogenation of S to H2S on Pt(111): A first-principles study ' Journal of Chemical Physics , vol 115 , no. 18 , pp. 8570-8574 . |
Palavras-Chave | #/dk/atira/pure/subjectarea/asjc/3100/3107 #Atomic and Molecular Physics, and Optics |
Tipo |
article |