Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration
文献类型：期刊论文
| 作者 | Zhou Yongquan1 ; Fang Chunhui1; Fang Yan1; Zhu Fayan1; Ge Haiwen1; Liu Hongyan1,2
|
| 刊名 | RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2017-12-01 |
| 卷号 | 91期号:13页码:2539-2547 |
| 关键词 | Sodium Ion Dft Cpmd Micro Hydration Rdf |
| 文献子类 | Article |
| 英文摘要 | Micro hydration structures of the sodium ion, [Na(H2O) (n) ]+, n = 1-12, were probed by density functional theory (DFT) at B3LYP/aug-cc-pVDZ level in both gaseous and aqueous phase. The predicted equilibrium sodium-oxygen distance of 0.240 nm at the present level of theory. The four-, five- and six-coordinated cluster can transform from each other at the ambient condition. The analysis of the successive water binding energy and natural charge population (NBO) on Na+ clearly shows that the influence of Na+ on the surrounding water molecules goes beyond the first hydration shell with the hydration number of 6. The Car-Parrinello molecular dynamic simulation shows that only the first hydration sphere can be found, and the hydration number of Na+ is 5.2 and the hydration distance (r (Na-O)) is 0.235 nm. All our simulations mentioned in the present paper show an excellent agreement with the diffraction result from X-ray scattering study. |
| WOS关键词 | MEAN SPHERICAL APPROXIMATION ; DENSITY-FUNCTIONAL THEORY ; MOLECULAR-DYNAMICS SIMULATION ; ALKALI-METAL IONS ; AQUEOUS-SOLUTION ; DIFFRACTION ; BE2+ ; MG2+ ; NA+ ; K+ |
| WOS研究方向 | Chemistry |
| 语种 | 英语 |
| WOS记录号 | WOS:000425149900009 |
| 源URL | [http://ir.isl.ac.cn/handle/363002/6427]  |
| 专题 | 青海盐湖研究所_青海盐湖研究所知识仓储 青海盐湖研究所_盐湖资源与化学实验室 |
| 作者单位 | 1.Chinese Acad Sci, Inst Salt Lakes, Xining 810008, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China |
| 推荐引用方式 GB/T 7714 | Zhou Yongquan,Fang Chunhui,Fang Yan,et al. Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration[J]. RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,2017,91(13):2539-2547. |
| APA | Zhou Yongquan,Fang Chunhui,Fang Yan,Zhu Fayan,Ge Haiwen,&Liu Hongyan.(2017).Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration.RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A,91(13),2539-2547. |
| MLA | Zhou Yongquan,et al."Reconsideration on Hydration of Sodium Ion: From Micro-Hydration to Bulk Hydration".RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A 91.13(2017):2539-2547. |
入库方式： OAI收割
来源：青海盐湖研究所
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。