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Theoretical Study of the Water-Gas Shift Reaction Catalyzed by Tungsten Carbonyls

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Abstract

A density functional theory calculation has been carried out to investigate the mechanism of W(CO)6 and W2(CO)10 catalyzed water-gas-shift reaction (WGSR). The calculations indicate that the bimetallic catalyst (W2(CO)10) would be likely to be more highly active than the mononuclear metal-based catalyst (W(CO)6) due to the possibility of metal–metal cooperativity in reducing the barriers for the WGSR. The energetic span model is a tool to compute catalytic turnover frequencies (TOFs) which is the traditional measure of the efficiency of a catalyst. The one with the highest efficiency usually gives the highest TOF. The bimetallic catalyst (W2(CO)10) exhibits high catalytic activity towards WGSR due to the highest value of the calculated TOF (3.62 × 10−12 s−1, gas phase; 8.74 × 10−15 s−1, solvent phase), which is higher than the value of TOF (8.96 × 10−20 s−1, gas phase; 3.96 × 10−19 s−1, solvent phase) proposed by Kuriakose et al. (Inorg Chem 51:377–385, 2012). Our results will be important for designing a better catalyst for the industrially important reaction.

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Acknowledgments

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 Graduate Project for Education and Innovation of Shanxi Province and Shanxi Normal University (SD2015CXXM-80, WL2015CXCY-YJ-18) and Teaching Reform Project of Shanxi Normal University (WL2015JGXM-YJ-13).

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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

    **aoyu An, Ling Guo, Aixia Li, Zhaoru Cao & Naying Liu

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  1. **aoyu An
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  2. Ling Guo
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Correspondence to Ling Guo.

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An, X., Guo, L., Li, A. et al. Theoretical Study of the Water-Gas Shift Reaction Catalyzed by Tungsten Carbonyls. Catal Surv Asia 20, 109–120 (2016). https://doi.org/10.1007/s10563-016-9212-z

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