Water adsorption on a NaCl (001) surface: A density functional theory study
文献类型：期刊论文
| 作者 | Yang, Y ; Meng, S ; Wang, EG |
| 刊名 | PHYSICAL REVIEW B
 |
| 出版日期 | 2006 |
| 卷号 | 74期号:24 |
| 关键词 | MOLECULAR-DYNAMICS SIMULATION TOTAL-ENERGY CALCULATIONS WAVE BASIS-SET NACL(100) SURFACE PARTIAL DISSOCIATION PSEUDOPOTENTIALS FORMALISM METALS SALT |
| ISSN号 | 1098-0121 |
| 通讯作者 | Wang, EG (reprint author), Chinese Acad Sci, Inst Phys, Box 603, Beijing 100080, Peoples R China. |
| 中文摘要 | Water adsorption on a NaCl (001) surface has been studied using density functional theory (DFT) with a generalized gradient approximation (GGA). Water monomer is more likely to locate near the top site with its O atom adjacent to Na+ and its H atoms attracted by the nearest Cl-. For the most stable configuration, the dipole plane of the water monomer tilts downward to the surface. The adsorption energy ranges from similar to 0.2 to 0.4 eV/molecule for most typical sites. In the case of small water cluster adsorption (dimers and tetramers), the hydrogen bond and the water-substrate interaction come into play. We found that the hydrogen bond plays an important role in determining water adsorption configuration besides the mechanical and chemical constraints of the substrate. A systematic study of the water overlayer adsorption at higher coverages ranging from 1 monolayer (ML), 1.5 ML, and 1.75 ML to 2 ML on NaCl (001) was also conducted, where we found hydrogen bond patterns with alternating square and pentagonal or hexagonal rings dominate at coverages >= 1 ML. The new structural characteristics are due to the compromise of maximizing hydrogen bonding between water molecules and the water-NaCl interaction. The water-substrate interaction is gradually reduced and water-water interaction is increased as the coverage increases. Our results of the energetics and structures have been compared with available experiments. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-23 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/46599]  |
| 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 | Yang, Y,Meng, S,Wang, EG. Water adsorption on a NaCl (001) surface: A density functional theory study[J]. PHYSICAL REVIEW B,2006,74(24). |
| APA | Yang, Y,Meng, S,&Wang, EG.(2006).Water adsorption on a NaCl (001) surface: A density functional theory study.PHYSICAL REVIEW B,74(24). |
| MLA | Yang, Y,et al."Water adsorption on a NaCl (001) surface: A density functional theory study".PHYSICAL REVIEW B 74.24(2006). |
入库方式： OAI收割
来源：物理研究所
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