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Influence of Cl substitution on the electronic structure and catalytic activity of ceria

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  • Special Issue Heterogeneous Catalysis Theory
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Abstract

Cl-containing cerium dioxide (CeO2) catalysts have been found to exhibit unique catalytic activities. In the present work, using density functional theory calculations with the inclusion of on-site Coulomb correction, we systematically studied the effect of Cl on the physicochemical properties of CeO2 surfaces by substituting one subsurface O with Cl. The calculated results show that substituting an O atom with a Cl atom results in structural distortion and the reduction of one surface Ce4+ cation to Ce3+. The protruding Ce3+ cation greatly improves the adsorption energy of O2 to produce an active O2 − species, and maintains the catalytic oxidation cycle of CO on CeO2(110). These results may help us obtain a better understanding of Cl-ceria interacting systems and provide some guidance for the design of effective CeO2-based catalysts.

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Authors and Affiliations

  1. Key Laboratory for Advanced Materials; Centre for Computational Chemistry and Research Institute of Industrial Catalysis, East China University of Science and Technology, Shanghai, 200237, China

    Li-Li Yin & Xue-Qing Gong

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  1. Li-Li Yin
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Correspondence to Xue-Qing Gong.

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Yin, LL., Gong, XQ. Influence of Cl substitution on the electronic structure and catalytic activity of ceria. Sci. China Chem. 58, 601–606 (2015). https://doi.org/10.1007/s11426-015-5336-7

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  • DOI: https://doi.org/10.1007/s11426-015-5336-7

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