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    题名: Au on (1 1 1) and (1 1 0) surfaces of CeO2: A density-functional theory study
    作者: Chen, Ying;Hu, Peijun;李明憲;Lee, Ming-hsien;Wang, Haifeng
    贡献者: 淡江大學物理學系
    关键词: Density functional theory;Gold;DFT + U;Ce vacancy;O vacancy;CeO2(1 1 1);CeO2(1 1 0)
    日期: 2008-05-15
    上传时间: 2009-12-31 10:52:39 (UTC+8)
    出版者: Amsterdam: Elsevier BV * North-Holland
    摘要: The atomic structures of gold supported on (1 1 1) and (1 1 0) surfaces of CeO2 have been studied using density-functional theory calculations. A single Au atom is placed on three adsorption sites on the surfaces; the stoichiometric surfaces, an oxygen vacancy and a Ce-vacancy. It is found that (i) the Au adsorption energies are in the following order: Ead(Ce-vacancy) > Ead(O-vacancy) > Ead(stoichiometric surface); and (ii) the Au atom adsorption on the Ce-vacancy activates O atoms nearby. One O atom is less stable than that in O2 in the gas phase and another O atom is much easier to remove compared to that of the stoichiometric surfaces. These results suggest that the Au adsorption on Ce-vacancies not only creates an O-vacancy but also activates an O atom nearby. This provides a piece of direct evidence that Au adsorption on a Ce-vacancy may be responsible for some unique catalytic properties of Au/CeO2.
    關聯: Surface Science 602(10), pp.1736-1741
    DOI: 10.1016/j.susc.2008.02.036
    显示于类别:[物理學系暨研究所] 期刊論文

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