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DFT calculations and in situ DRIFTS study of CO oxidation on CeO2/Co3O4 catalyst

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Abstract

The surface structures, CO adsorption, and oxidation-reaction properties of CeO2/Co3O4(110) have been investigated by using density functional theory including on-site Coulomb corrections (DFT+U) and in situ diffuse reflectance infrared Fourier transform spectroscopy (in situ DRIFTS). Results indicate that CO can be chemisorbed on the Co sites of the terrace and interface of CeO2/Co3O4(110). At the interface, adsorbed and gas-phase CO reacting with lattice oxygen are investigated, respectively. It has been found that the lattice oxygen at the interface is more likely to be attacked by gas-phase CO directly to form adsorbed CO2. For desorption of the CO2, very high energy barriers are required. Furthermore, the infrared spectra reveal that the intermediate species at interface still exist even at 300 °C.

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Funding

This work was supported by Shanghai Talent Development Funding Scheme (2018019), Program of Shanghai Academic/Technology Research Leader (20XD1431700).

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Authors and Affiliations

  1. State Key Laboratory of Polyolefins and Catalysis, Shanghai, 200062, People’s Republic of China

    Liping Ye, Bingxing Yang & Yong Luo

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

    Liping Ye, Bingxing Yang & Yong Luo

  3. Shanghai Research Institute of Chemical Industry CO., LTD, Shanghai, 200062, People’s Republic of China

    Liping Ye, Bingxing Yang & Yong Luo

  4. Shanghai Institute of Technology, Shanghai, 201418, People’s Republic of China

    Yong Luo

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  1. Liping Ye
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  2. Bingxing Yang
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Correspondence to Bingxing Yang.

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Ye, L., Yang, B. & Luo, Y. DFT calculations and in situ DRIFTS study of CO oxidation on CeO2/Co3O4 catalyst. Struct Chem 32, 799–804 (2021). https://doi.org/10.1007/s11224-020-01660-3

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  • DOI: https://doi.org/10.1007/s11224-020-01660-3

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