First-principle study of CO adsorption and oxidation on Sm-doped CeO2(111) surface

• Main Authors: Xie, Tao, Wang, Xu-Dong, Yao, Man, Liu, Xiong-Shan, Chen, Yong-Gang
• Format: Journal Article
• Published: 01.01.2016
• ISSN: 2046-2069
• DOI: 10.1039/c5ra27890b

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. The surface properties and CO oxidation on Sm doped CeO 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).