Water adsorption on Pd {100} from first principles
文献类型：期刊论文
| 作者 | J. B. Li ; S. L. Zhu ; Y. Li ; F. H. Wang |
| 刊名 | Physical Review B
 |
| 出版日期 | 2007 |
| 卷号 | 76期号:23 |
| 关键词 | generalized gradient approximation thermal-desorption surface-structures low-temperatures pd(111) hydrogen palladium oxygen spectroscopy molecules |
| ISSN号 | 1098-0121 |
| 中文摘要 | The adsorption of isolated H(2)O on Pd {100} has been investigated by density functional theory calculations. We have presented a detailed picture for the adsorption of water monomer on various high-symmetry sites of the surface. We have demonstrated that other d orbitals are responsible for the water adsorptions, in addition to the well-recognized role of d(z)(2) orbital. Furthermore, Pd 5 s state was found to play an essential role in water adsorptions including the favored on-top case. Our findings augment existing knowledge of the electronic nature of water-metal interactions. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/33635]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | J. B. Li,S. L. Zhu,Y. Li,et al. Water adsorption on Pd {100} from first principles[J]. Physical Review B,2007,76(23). |
| APA | J. B. Li,S. L. Zhu,Y. Li,&F. H. Wang.(2007).Water adsorption on Pd {100} from first principles.Physical Review B,76(23). |
| MLA | J. B. Li,et al."Water adsorption on Pd {100} from first principles".Physical Review B 76.23(2007). |
入库方式： OAI收割
来源：金属研究所
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