Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface
文献类型：期刊论文
| 作者 | Yang, Yuhuan; Chen, Hao; Ye, Changqing |
| 刊名 | JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
 |
| 出版日期 | 2010-09-15 |
| 卷号 | 955期号:3页码:75-77 |
| 关键词 | Hydrated Zn(II) ion Anatase TiO2 Adsorption capacity Adsorption microscopic structure |
| 中文摘要 | Density functional theory (DFT) calculations were performed to investigate surface complex structures and reaction energies of hydrated Zn(II) adsorption on anatase TiO2 (1 0 1) surface. Six types of microstructure clusters were employed, including single-corner sharing (SC), corner sharing (TC), two types of double-corner sharing (DC1 and DC2) and two types of single-edge sharing (SE1 and SE2). Results showed that the Zn-O distances in the six microstructures were all around 2.00 angstrom, equivalent to those determined by EXAFS spectroscopy, and the Zn-Ti distances ranged from 3.00 to 3.80 angstrom. The Zn-Ti distance in SE mode was the shortest, whereas that in SC mode was the longest. The reaction energies absolute value for the six modes were in the order of DC1 > DC2 > SC approximate to SE1 > TC > SE2. It could be conferred that both the double-corner sharing modes were relatively more stable than the others. (C) 2010 Elsevier B.V. All rights reserved. |
| WOS记录号 | WOS:000281296200013 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/21221]  |
| 专题 | 生态环境研究中心_环境水质学国家重点实验室 |
| 推荐引用方式 GB/T 7714 | Yang, Yuhuan,Chen, Hao,Ye, Changqing. Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface[J]. JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,2010,955(3):75-77. |
| APA | Yang, Yuhuan,Chen, Hao,&Ye, Changqing.(2010).Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface.JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM,955(3),75-77. |
| MLA | Yang, Yuhuan,et al."Density functional studies of the adsorption for hydrated Zn(II) ion on anatase TiO2 (101) surface".JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 955.3(2010):75-77. |
入库方式： OAI收割
来源：生态环境研究中心
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