Water adsorption on metal surfaces: A general picture from density functional theory studies
文献类型：期刊论文
| 作者 | Meng, S ; Wang, EG ; Gao, SW |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2004 |
| 卷号 | 69期号:19 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATIONS ENERGY ELECTRON-DIFFRACTION HYDROGEN-BONDED SYSTEMS WAVE BASIS-SET VIBRATIONAL-SPECTRA PARTIAL DISSOCIATION PT(111) SURFACE ICE FILMS CLUSTERS H2O |
| ISSN号 | 1098-0121 |
| 通讯作者 | Meng, S (reprint author), Chinese Acad Sci, Inst Phys, POB 603, Beijing 100080, Peoples R China. |
| 中文摘要 | We present a density functional theory study of water adsorption on metal surfaces. Prototype water structures including monomers, clusters, one-dimensional chains, and overlayers have been investigated in detail on a model system-a Pt(111) surface. The structure, energetics, and vibrational spectra are all obtained and compared with available experimental data. This study is further extended to other metal surfaces including Ru(0001), Rh(111), Pd(111), and Au(111), where adsorption of monomers and bilayers has been investigated. From these studies, a general picture has emerged regarding the water-surface interaction, the interwater hydrogen bonding, and the wetting order of the metal surfaces. The water-surface interaction is dominated by the lone pair-d band coupling through the surface states. It is rather localized in the contacting layer. A simultaneous enhancement of hydrogen bonding is generally observed in many adsorbed structures. Some special issues such as the partial dissociation of water on Ru(0001) and in the RT39 bilayer phase, the H-up and H-down conversion, and the quantum-mechanical motions of H atoms are also discussed. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/46602]  |
| 专题 | 物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文 |
| 推荐引用方式 GB/T 7714 | Meng, S,Wang, EG,Gao, SW. Water adsorption on metal surfaces: A general picture from density functional theory studies[J]. PHYSICAL REVIEW B,2004,69(19). |
| APA | Meng, S,Wang, EG,&Gao, SW.(2004).Water adsorption on metal surfaces: A general picture from density functional theory studies.PHYSICAL REVIEW B,69(19). |
| MLA | Meng, S,et al."Water adsorption on metal surfaces: A general picture from density functional theory studies".PHYSICAL REVIEW B 69.19(2004). |
入库方式： OAI收割
来源：物理研究所
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