First-principle study of CO adsorption and oxidation on Sm-doped CeO 2 (111) surface

The surface properties and CO oxidation on Sm-doped CeO 2 (111) (denoted as Sm 0.08 Ce 0.92 O 2 (111)) have been studied systematically by using the DFT+ U method to reveal the influence of Sm on the catalytic performance of CeO 2 (111). The structures and electronic properties of Sm 0.08 Ce 0.92 O...

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Bibliographic Details
Published inRSC advances Vol. 6; no. 24; pp. 20349 - 20356
Main Authors Xie, Tao, Wang, Xu-Dong, Yao, Man, Liu, Xiong-Shan, Chen, Yong-Gang
Format Journal Article
LanguageEnglish
Published 2016
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Summary:The surface properties and CO oxidation on Sm-doped CeO 2 (111) (denoted as Sm 0.08 Ce 0.92 O 2 (111)) have been studied systematically by using the DFT+ U method to reveal the influence of Sm on the catalytic performance of CeO 2 (111). The structures and electronic properties of Sm 0.08 Ce 0.92 O 2 (111) are studied. It is found that the oxygen vacancy formation energies are reduced by more than 50 percent after Sm doping compared to the undoped system. In addition, unlike a stoichiometric CeO 2 (111) surface observed with only the presence of physisorbed CO, the Sm dopant promotes the direct oxidation of CO by taking away an oxygen atom from the stoichiometric CeO 2 (111) surface, thus leading to the formation of a CO 2 molecule and an oxygen vacancy left on the surface. The physical reasons for understanding the above data are analyzed and discussed.
ISSN:2046-2069
2046-2069
DOI:10.1039/C5RA27890B