Formation and interaction of hydrated alkali metal ions at the graphite-water interface
文献类型：期刊论文
| 作者 | Meng, S ; Gao, SW |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2006 |
| 卷号 | 125期号:1 |
| 关键词 | GENERALIZED GRADIENT APPROXIMATION DENSITY-FUNCTIONAL THEORY MOLECULAR-DYNAMICS AQUEOUS-SOLUTIONS LIQUID WATER ADSORPTION POTASSIUM SURFACES H2O COADSORPTION |
| ISSN号 | 0021-9606 |
| 通讯作者 | Meng, S: Harvard Univ, Dept Phys, Cambridge, MA 02138 USA. |
| 中文摘要 | Ion hydration at a solid surface ubiquitously exists in nature and plays important roles in many natural processes and technological applications. Aiming at obtaining a microscopic insight into the formation of such systems and interactions therein, we have investigated the hydration of alkali metal ions at a prototype surface-graphite (0001), using first-principles molecular dynamics simulations. At low water coverage, the alkali metal ions form two-dimensional hydration shells accommodating at most four (Li, Na) and three (K, Rb, Cs) waters in the first shell. These two-dimensional shells generally evolve into three-dimensional structures at higher water coverage, due to the competition between hydration and ion-surface interactions. Exceptionally K was found to reside at the graphite-water interface for water coverages up to bulk water limit, where it forms an "umbrellalike" surface hydration shell with an average water-ion-surface angle of 115 degrees. Interactions between the hydrated K and Na ions at the interface have also been studied. Water molecules seem to mediate an effective ion-ion interaction, which favors the aggregation of Na ions but prevents nucleation of K. These results agree with experimental observations in electron energy loss spectroscopy, desorption spectroscopy, and work function measurement. In addition, the sensitive dependence of charge transfer on dynamical structure evolution during the hydration process, implies the necessity to describe surface ion hydration from electronic structure calculations. |
| 收录类别 | SCI |
| 语种 | 英语 |
| 公开日期 | 2013-09-17 |
| 源URL | [http://ir.iphy.ac.cn/handle/311004/38340]  |
| 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,Gao, SW. Formation and interaction of hydrated alkali metal ions at the graphite-water interface[J]. JOURNAL OF CHEMICAL PHYSICS,2006,125(1). |
| APA | Meng, S,&Gao, SW.(2006).Formation and interaction of hydrated alkali metal ions at the graphite-water interface.JOURNAL OF CHEMICAL PHYSICS,125(1). |
| MLA | Meng, S,et al."Formation and interaction of hydrated alkali metal ions at the graphite-water interface".JOURNAL OF CHEMICAL PHYSICS 125.1(2006). |
入库方式： OAI收割
来源：物理研究所
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