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• W2069010209 abstract "The sulfurization mechanism of H 2 S on the ZnO(10 1 ¯ 0) surface during the desulfurization of coal gas was investigated by using periodic density functional theory (DFT) calculations. The adsorption of H 2 S, SH, atomic S, and atomic H, as well as the coadsorption of SH and an H atom, and the coadsorption of S and two H atoms, were initially examined to identify energetically favorable intermediates. Potential energy profiles for three paths of H 2 S − ZnO(10 1 ¯ 0) interactions producing H 2 and H 2 O were obtained, respectively. Our results show that H 2 S is preferred to dissociatively adsorb on the ZnO(10 1 ¯ 0) surface, followed by dehydrogenation process to form sulfur species. Molecular-level calculations demonstrate that H 2 O formation via the H 2 S−ZnO interaction is the most probable reaction pathway both kinetically and thermodynamically. ZnO has double functions during the desulfurization of H 2 S. One is as a catalyst to accelerate the dissociation of H 2 S, while the other is as the reactant participating in the reaction of H 2 S with ZnO to form H 2 O. ► ZnO has two roles (as catalyst and reactant) during the desulfurization of H 2 S. ► H 2 S is preferred to dissociatively adsorb on the ZnO(101(—)0) surface. ► The S atom bridging a Zn−O bond is the most stable configuration. ► H 2 O-forming via H 2 S-ZnO interaction is the most favorable reaction route." @default.
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• W2069010209 date "2013-02-01" @default.
• W2069010209 modified "2023-09-24" @default.
• W2069010209 title "DFT study on the sulfurization mechanism during the desulfurization of H2S on the ZnO desulfurizer" @default.
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• W2069010209 doi "https://doi.org/10.1016/j.fuproc.2012.08.001" @default.
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