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Cover Image, Volume 113, Issue 16 International Journal of Quantum Chemistry 113

Article first published online: 1 JUL 2013 | DOI: 10.1002/qua.24507

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Detailed knowledge of how hydrogen sulfide (H2S) interacts with copper (Cu) surfaces helps to understand various reactions for the poisoning of Cu-based catalysts by sulfur (S) compounds. The theoretical work by Qian-Lin Tang on page 1992 clearly suggests that the dissociative adsorption of H2S on Cu(110) proceeds exclusively via stepwise hydrogen abstraction. In the reaction system, the bimolecular disproportionation channel of the SH intermediate plays the role of consuming the partial S product through the reverse process. Sulfur contamination of Cu is identified to be more serious on an open-than on a close-packed Cu surface.

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