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Qian-Lin Tang H2S splitting on Cu(110): Insight from combined periodic density functional theory calculations and microkinetic simulation International Journal of Quantum Chemistry 113

Version of Record online: 5 MAR 2013 | DOI: 10.1002/qua.24428

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Copper (Cu)-based catalysts for the water–gas shift reaction are believed to expose a large proportion of Cu(110) planes. Sulfur poisoning is an issue in these catalysts. The present microkinetic investigation based on first-principles calculations represents the first theoretical attempt to map out the complete reaction network for hydrogen sulfide decomposition into S and H2 on Cu(110). All surface sites are covered by the S adatoms, produced from the direct dissociation of the SH intermediate.

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