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DFT study the water-gas shift reaction over Cu/α-MoC surface

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Abstract

Cu-based catalysts have been widely used for water-gas shift reaction (WGS, CO + H2O → CO2 + H2), and α-MoC support also shows the good performance for the reaction. Therefore, WGS reaction is systematically studied over Cu/α-MoC by using density functional theory (DFT). DFT result shows the strong metal-support interaction between Cu and α-MoC(111) support. As a result, an extensive tensile strain is introduced in the Cu lattice due to α-MoC support, and Cu 3d band center shifts to Fermi level. However, the strong metal-support interaction does not lead to significant polarization of the Cu/α-MoC surface due to the less charge transfer from Mo to Cu. For the WGS reaction, small Cu particles on α-MoC(111) are likely to facilitate the reaction. At the interface of Cu-α-MoC(111), oxygen stabilizes the dissociated *H, which is benefit of H2O scission. Then, the activity increases compared with Cu(111) surface. In general, small Cu particles on α-MoC support also have good activity for WGS reaction compared with Au deposition on α-MoC.

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Funding

The authors would like to thank the National Natural Science Foundation of China (Nos. 21776197 and 21776195), Scientific and Technological Key Project of Shanxi Province (No. 20191102003), and Key R&D program of Shanxi Province (International Cooperation, No. 201903D421074) for their financial support.

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  1. Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, 030024, Shanxi, China

    Xue-Yan Zou, Le Mi, Zhi-Jun Zuo, Zhi-Hua Gao & Wei Huang

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  1. Xue-Yan Zou
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Correspondence to Zhi-Jun Zuo or Wei Huang.

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Zou, XY., Mi, L., Zuo, ZJ. et al. DFT study the water-gas shift reaction over Cu/α-MoC surface. J Mol Model 26, 237 (2020). https://doi.org/10.1007/s00894-020-04502-5

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