Molecular mechanisms of a single H2O diffusion on palladium surfaces
文献类型：期刊论文
| 作者 | J. B. Li ; S. L. Zhu ; Y. Li ; F. H. Wang |
| 刊名 | Journal of the American Chemical Society
 |
| 出版日期 | 2008 |
| 卷号 | 130期号:33页码:11140-11142 |
| 关键词 | water dynamics adsorption pd(111) pd(100) |
| ISSN号 | 0002-7863 |
| 中文摘要 | Surface diffusion of a water monomer is not as simple as previously imagined. Using state-of-the-art density functional theory, we have obtained important molecular insights relating to the elementary steps of atop-to-atop diffusion of a water monomer. We provide theoretical evidence for an anisotropic effect of rotation-jump coupling on Pd{100}; the preference of H-clown tumbling motion along the nearest-neighbor direction of the square lattice was identified. The tumbling motion is attributed to quantum-tunneling-assisted diffusion, while the next-neighbor motion on the square lattice as well as the nearest-neighbor motion on Pd{111} favors molecular-axis-guided classical hopping motion whenever possible. The physical origin of the classical diffusions is discussed in the framework of the electronic structure. Our study gives useful direction for further studies on molecular couplings in the elementary steps. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/32873]  |
| 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. Molecular mechanisms of a single H2O diffusion on palladium surfaces[J]. Journal of the American Chemical Society,2008,130(33):11140-11142. |
| APA | J. B. Li,S. L. Zhu,Y. Li,&F. H. Wang.(2008).Molecular mechanisms of a single H2O diffusion on palladium surfaces.Journal of the American Chemical Society,130(33),11140-11142. |
| MLA | J. B. Li,et al."Molecular mechanisms of a single H2O diffusion on palladium surfaces".Journal of the American Chemical Society 130.33(2008):11140-11142. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。