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

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

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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 01.02.2016
Subjects
Carbon dioxide
Carbon monoxide
Dopants
Formations
Oxidation
Surface chemistry
Surface properties
Vacancies
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Summary:The surface properties and CO oxidation on Sm-doped CeO sub(2)(111) (denoted as Sm sub(0.08)Ce sub(0.92)O sub(2)(111)) have been studied systematically by using the DFT+Umethod to reveal the influence of Sm on the catalytic performance of CeO sub(2)(111). The structures and electronic properties of Sm sub(0.08)Ce sub(0.92)O sub(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 sub(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 sub(2)(111) surface, thus leading to the formation of a CO sub(2) molecule and an oxygen vacancy left on the surface. The physical reasons for understanding the above data are analyzed and discussed.
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ISSN:2046-2069
DOI:10.1039/c5ra27890b