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 (111) and (110) surfaces of CeO2: A density-functional theory study
學年
學期
出版(發表)日期2008/05/01
作品名稱Au on (111) and (110) surfaces of CeO2: A density-functional theory study
作品名稱(其他語言)
著者Chen, Ying; Hu, Pei-jun; Lee, Ming-hsien; Wang, Hai-feng
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 (111) and (110) 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: E-ad(Ce-vacancy) > E-ad(O-vacancy) > E-ad(stoichiometric surface); and (ii) the Au atom adsorption on the Ce-vacancy activates O atoms nearby. One 0 atom is less stable than that in O-2 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. (C) 2008 Elsevier B.V. All rights reserved.
關鍵字density functional theory; gold; DFT plus U; Ce vacancy; O vacancy; CeO2(111); CeO2(010)
語言英文
ISSN0039-6028
期刊性質國外
收錄於
產學合作
通訊作者Hu, Pei-jun
審稿制度
國別荷蘭
公開徵稿
出版型式紙本;電子版
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