期刊論文
| 學年 | 96 |
|---|---|
| 學期 | 2 |
| 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 |
| 作品名稱（其他語言） | |
| 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 | en |
| ISSN | 0039-6028 |
| 期刊性質 | 國外 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | |
| 國別 | NLD |
| 公開徵稿 | |
| 出版型式 | 紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27922 ) |