教師資料查詢 | 類別: 期刊論文 | 教師: 李明憲 LEE, MING-HSIEN (瀏覽個人網頁)

標題:Au on (1 1 1) and (1 1 0) surfaces of CeO2: A density-functional theory study
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出版(發表)日期2008/05/15
作品名稱Au on (1 1 1) and (1 1 0) surfaces of CeO2: A density-functional theory study
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著者Chen, Ying; Hu, Peijun; 李明憲; Lee, Ming-hsien; Wang, Haifeng
單位淡江大學物理學系
出版者Amsterdam: Elsevier BV * North-Holland
著錄名稱、卷期、頁數Surface Science 602(10), pp.1736-1741
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.
關鍵字Density functional theory; Gold; DFT + U; Ce vacancy; O vacancy; CeO2(1 1 1); CeO2(1 1 0)
語言英文
ISSN0039-6028
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