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

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Abstract

The catalytic activity of water-gas shift reaction catalyzed by Cu12TM (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: Cu12Au cluster performs the best catalytic activity in Cu12TM (TM = Cu, Ag, Au) cluster whether proceeds through the three mechanisms. Interestingly, the initial catalytic rate of CO and the final CO2 yield can be used to evaluate the catalytic activity of the mechanism. It is shown that catalyzed by Cu12Au cluster, the redox mechanism is become competitive due to the lower ratio and high value of TOF. The carboxyl mechanism is another alternative pathway is found to be competitive. Our findings should be very useful for improving the catalytic properties for the industrially reaction.

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FUNDING

This work was financially supported by the “1331” project of Shanxi Province, High School 131 Leading Talent Project of Shanxi, The Natural Science Foundation of Shanxi. Undergraduate Training Programs for Innovation and Entrepreneurship of Shanxi Province (Grant nos. 105088, 2015537, WL2015CXCY-SJ-01) and Shanxi Normal University (WL2015CXCY-YJ-18), Teaching Reform Project of Shanxi Normal University (WL2015JGXM-YJ-13) and funded by Graduate student innovation project of Shanxi Normal University. Graduate Student Innovation Project of Shanxi.

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Authors and Affiliations

  1. Key Laboratory of Magnetic Molecules and Magnetic Information Materials Ministry of Education, Shanxi Normal University, 041004, Linfen, P.R. China

    Zijun Hao, Ling Guo & Yu Han

  2. The School of Chemical and Material Science, Shanxi Normal University, 041004, Linfen, P.R. China

    Zijun Hao, Ling Guo & Yu Han

  3. Second Clinical College, Shanxi Medical University, 030001, Taiyuan, Shanxi, P.R. China

    Sibei Guo

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  1. Zijun Hao
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  2. Sibei Guo
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  3. Ling Guo
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Correspondence to Ling Guo.

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Zijun Hao, Guo, S., Guo, L. et al. Theory Research of Catalytic for Water-Gas Shift-Reaction by Copper Doping of TM Clusters (TM = Ag, Au). Prot Met Phys Chem Surf 55, 252–258 (2019). https://doi.org/10.1134/S2070205119020096

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