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Theoretical Investigation of Reverse Water Gas Shift Reaction Catalyzed by Ruthenium Halogen Carbonyl Complexes

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Abstract

In this paper we present theoretical study of the reverse water gas shift (RWGS) reaction catalyzed by ruthenium halogen carbonyl complexes. Three mechanisms, including hydrogen chloride, formic acid and oxidation–reduction mechanism, have been explored by density functional theory. The calculations indicate that the oxidation–reduction mechanism contributes to the TDI and TDTS in the ESM TOF calculations. Bimetallic catalysts would be likely to be more highly active than monometallic catalyst for the RWGS reaction. Among bimetallic catalysts studied, both bimetallic catalysts [Ru(μ-Cl)Cl(CO)3]2 and [Ru(μ-CO)Cl(CO)3]2 shows higher activity than [Ru(μ-Cl)(CO)4]2 catalyst with [Ru(μ-CO)Cl(CO)3]2 considering as the most efficient catalyst for RWGS reaction.

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Acknowledgements

This work was financially supported by the National Natural Science Foundation of China (Grant No. 20603021), the Natural Science Foundation of Shanxi (Grant No. 2013011009-6), the High School 131 Leading Talent Project of Shanxi, Undergraduate Training Programs for Innovation and Entrepreneurship of Shanxi Province (Grant Nos. 105088, 2015537, WL2015CXCY-SJ-01) and Shanxi Normal University (SD2015CXXM-80, WL2015CXCY-YJ-18) and Teaching Reform Project of Shanxi Normal University (WL2015JGXM-YJ-13). Shanxi Normal University graduate student science and technology innovation project.

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Authors and Affiliations

  1. School of Chemistry and Material Science, School of Modern Arts and Sciences, Shanxi Normal University, Linfen, 041004, China

    Wenli Li & Ling Guo

  2. Linfen First Middle School, Linfen, 041000, Shanxi, China

    Sibei Guo

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  1. Wenli Li
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Correspondence to Ling Guo.

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Li, W., Guo, S. & Guo, L. Theoretical Investigation of Reverse Water Gas Shift Reaction Catalyzed by Ruthenium Halogen Carbonyl Complexes. Catal Surv Asia 21, 185–197 (2017). https://doi.org/10.1007/s10563-017-9236-z

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