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- W2019601782 endingPage "2768" @default.
- W2019601782 startingPage "2758" @default.
- W2019601782 abstract "Density functional theory calculations were employed to investigate the molecular and dissociative adsorption of H2S on the closed packed surfaces of a number of important noble metals (Ag(1 1 1), Au(1 1 1) and Cu(1 1 1)) and transition metals (Ir(1 1 1), Ni(1 1 1), Pd(1 1 1) and Pt(1 1 1)). Energy minima corresponding to adsorbed states were identified with H2S binding preferentially at the top sites. The adsorption of other S moieties (SH and S) was also examined. SH and S were found to prefer bridge sites and hollow sites, respectively. The binding of H2S and its S-containing dissociated species is stronger on the transition metals. The elementary reactions of abstraction of H from H2S to form a surface SH intermediate and abstraction of H from SH to form a surface S intermediate as model pathways for the dissociation of H2S were examined. Our results suggest that H2S decomposition on the aforementioned transition metal surfaces is more facile, both thermodynamically and kinetically." @default.
- W2019601782 created "2016-06-24" @default.
- W2019601782 creator A5072077291 @default.
- W2019601782 date "2008-08-01" @default.
- W2019601782 modified "2023-10-18" @default.
- W2019601782 title "First-principles studies of H2S adsorption and dissociation on metal surfaces" @default.
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- W2019601782 doi "https://doi.org/10.1016/j.susc.2008.07.001" @default.