DFT study of chemisorption of Zn(II)/gamma-MnOOH system
文献类型：期刊论文
| 作者 | Xia Shu-Wei ; Ma Xiao-Nan ; Yu Liang-Min ; Pan Gang |
| 刊名 | CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE
 |
| 出版日期 | 2008-09-10 |
| 卷号 | 29期号:9页码:1804-1809 |
| 关键词 | density functional theory Zn(II) gamma-MnOOH adsorption configuration |
| 英文摘要 | Three kinds of adsorption species(hydrated, 1st hydrolysis and 2nd hydrolysis) in Zn(II)/gamma-MnOOH system were calculated with DFT-B3LYP method. The thermochemistry analysis indicate that the stability order of the adsorption species was DC > SE-B > SE-A > DE for the hydrated species, and DC > SE-A > SE-B > DE for hydrolysis species, which obeyed the 3rd law of Pauling. The adsorptive process and hydrolytic process always show an inter-antagonistic relationship in this system, which is also consistent with the frontier molecular orbital analysis. Natural population analysis indicate that electronic transfer from cluster model to Zn-O unit was occurred clearly during adsorptive process, which give a reasonable explanation for the stabilization of adsorption species combining with electronic donor-acceptor and frontier molecular orbital analysis. |
| WOS记录号 | WOS:000259522800022 |
| 源URL | [http://ir.rcees.ac.cn/handle/311016/22021]  |
| 专题 | 生态环境研究中心_环境纳米材料实验室 |
| 推荐引用方式 GB/T 7714 | Xia Shu-Wei,Ma Xiao-Nan,Yu Liang-Min,et al. DFT study of chemisorption of Zn(II)/gamma-MnOOH system[J]. CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,2008,29(9):1804-1809. |
| APA | Xia Shu-Wei,Ma Xiao-Nan,Yu Liang-Min,&Pan Gang.(2008).DFT study of chemisorption of Zn(II)/gamma-MnOOH system.CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE,29(9),1804-1809. |
| MLA | Xia Shu-Wei,et al."DFT study of chemisorption of Zn(II)/gamma-MnOOH system".CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE 29.9(2008):1804-1809. |
入库方式： OAI收割
来源：生态环境研究中心
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