Theory Research of Catalytic for Water-Gas Shift-Reaction by Copper Doping of TM Clusters (TM = Ag, Au)

The catalytic activity of water-gas shift reaction catalyzed by Cu 12 TM (TM = Cu, Ag, Au) cluster is analyzed by density functional methods with the PBE. The mechanism of the reaction is divided into the redox mechanism and formate mechanism. Compared with the carboxyl mechanism, it turns out that:...

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Veröffentlicht in:Protection of metals and physical chemistry of surfaces 2019-03, Vol.55 (2), p.252-258
Hauptverfasser: Zijun Hao, Guo, Sibei, Guo, Ling, Han, Yu
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Sprache:eng
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