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A density functional theory study of CO oxidation on CuO1-x(111)

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Abstract

The surface structures, CO adsorption, and oxidation-reaction properties of CuO1-x(111) with different reduction degree have been investigated by using density functional theory including on-site Coulomb corrections (DFT + U). Results indicate that the reduction of Cu has a great influence on the adsorption of CO. Electron localization caused by the reduction turns Cu2+ to Cu+, which interacts much stronger with CO, and the adsorption strength of CO is related to the electronic interaction with the substrate as well as the structural relaxation. In particular, the electronic interaction is proved to be the decisive factor. The surfaces of CuO1-x(111) with different reduction degree all have good adsorption to CO. With the expansion of the surface reduction degree, the amount of CO that is stably adsorbed on the surface increases, while the number of surface active lattice O decreases. In general, the activity of CO oxidation first rises and then declines.

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Acknowledgments

This work was supported by the Plan of Shanghai City Outstanding Technical Leaders (12XD1421700), Innovation Program of Shanghai Municipal Education Commission (12YZ161), Natural Science Foundation of Shanghai (15ZR1421500), and Science and Technology Innovation project of Shanghai Putuo District (2014Q001A).

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Authors and Affiliations

  1. Shanghai Research Institute of Chemical Industry, Shanghai, 200062, People’s Republic of China

    Bing-Xing Yang, Li-Ping Ye, Hui-Jie Gu, Jin-Hua Huang & Yong Luo

  2. Shanghai Key Laboratory of Catalysis Technology for Polyolefins, Shanghai, 200062, People’s Republic of China

    Bing-Xing Yang, Li-Ping Ye, Hui-Jie Gu, Jin-Hua Huang & Yong Luo

  3. Shanghai Institute of Technology, Shanghai, 200235, People’s Republic of China

    Hui-Ying Li

  4. Centre for Computational Chemistry, East China University of Science and Technology, Shanghai, 200237, People’s Republic of China

    Bing-Xing Yang

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  1. Bing-Xing Yang
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  2. Li-Ping Ye
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  4. Jin-Hua Huang
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Correspondence to Yong Luo.

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Yang, BX., Ye, LP., Gu, HJ. et al. A density functional theory study of CO oxidation on CuO1-x(111). J Mol Model 21, 195 (2015). https://doi.org/10.1007/s00894-015-2726-x

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  • DOI: https://doi.org/10.1007/s00894-015-2726-x

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