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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Published in | RSC advances Vol. 6; no. 24; pp. 20349 - 20356 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
2016
|
Online Access | Get full text |
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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. |
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ISSN: | 2046-2069 2046-2069 |
DOI: | 10.1039/C5RA27890B |