First-principles study of hydrogen adsorption on Mo(110)
文献类型：期刊论文
| 作者 | Y. G. Zhou ; X. T. Zu ; J. L. Nie ; H. Y. Xiao |
| 刊名 | Chemical Physics
 |
| 出版日期 | 2008 |
| 卷号 | 351期号:1-3页码:19-26 |
| 关键词 | density functional theory Mo hydrogen subsurface ab-initio surface transition mo pseudopotentials energetics h/mo(110) dynamics h/w(110) coverage |
| ISSN号 | 0301-0104 |
| 中文摘要 | First-principles calculations based on density functional theory-generalized gradient approximation method have been performed for hydrogen (H) adsorption on Mo(110) surface. For various coverages, the hollow (hol) site was found to be the most stable binding site. The adsorption energy of this site was slightly increased as the increasing of hydrogen coverage. Subsurface (sub) occupation at low and rnedium coverages was ruled out while it became to be stable at the coverage of 1 ML. This is also supported by the potential energy surface (PES) study for hydrogen diffusing from hol to sub site. It's interesting to find a surface reconstruction at the coverage of 1 ML, which is characterized by the lateral shift ofthe topmost layer for the sub adsorption. At higher coverage, the local density ofstates (LDOS) analysis showed that a new peak was clearly visible which was ascribed to a surface state induced by hydrogen adsorption. This surface state was mostly localized on the hydrogen atom and the first Mo layer, implying the hybridization of the hydrogen 1 s states and the Mo metal states. (c) 2008 Elsevier B.V. All rights reserved. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/33401]  |
| 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 | Y. G. Zhou,X. T. Zu,J. L. Nie,et al. First-principles study of hydrogen adsorption on Mo(110)[J]. Chemical Physics,2008,351(1-3):19-26. |
| APA | Y. G. Zhou,X. T. Zu,J. L. Nie,&H. Y. Xiao.(2008).First-principles study of hydrogen adsorption on Mo(110).Chemical Physics,351(1-3),19-26. |
| MLA | Y. G. Zhou,et al."First-principles study of hydrogen adsorption on Mo(110)".Chemical Physics 351.1-3(2008):19-26. |
入库方式： OAI收割
来源：金属研究所
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