Hydrogenation of S to H2S on Pt(111): A first-principles study

A. Michaelides, Peijun Hu

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50 Citations (Scopus)


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.
Original languageEnglish
Pages (from-to)8570-8574
Number of pages5
JournalJournal of Chemical Physics
Issue number18
Publication statusPublished - 08 Nov 2001

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics


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