期刊論文
| 學年 | 87 |
|---|---|
| 學期 | 2 |
| 出版（發表）日期 | 1999-07-20 |
| 作品名稱 | A density functional theory study on the interaction between chemisorbed CO and S on Rh(111) |
| 作品名稱（其他語言） | |
| 著者 | Zhang, C. J.; Hu, P.; 李明憲; Lee, M. H. |
| 單位 | 淡江大學物理學系 |
| 出版者 | Elsevier |
| 著錄名稱、卷期、頁數 | Surface Science 432(3), pp.305-315 |
| 摘要 | Density functional theory calculations are carried out for Rh(111)-p(2×2)-CO, Rh(111)-p(2×2)-S, Rh(111)-p(2×2)-(S+CO), Rh(111)-p(3×3)-CO, Rh(111)-p(3×3)-S and Rh(111)-p(3×3)-(S+CO), aiming to shed some light on the S poisoning effect. Geometrical structures of these systems are optimized and chemisorption energies are determined. The presence of S does not significantly influence the geometrical structure and chemisorption energy of CO and vice versa, which strongly suggests that the interaction between CO and S on the Rh(111) surface is mainly short-range in nature. The long range electronic effect for the dramatic attenuation of the CO methanation activity by sulfur is likely to be incorrect. It is suggested that an ensemble effect may be dominant in the catalytic deactivation. |
| 關鍵字 | Carbon monoxide;Density functional calculations;Poisoning effects;Rhodium;Sulfu |
| 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 | 否 |
| 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/987654321/27919 ) |