Zn(II) adsorption and precipitation on gamma-MnOOH-water interfaces DFT and XANES calculation
文献类型：期刊论文
| 作者 | Zhu, MQ; Pan, G; Liu, T; Li, XL; Yang, YH; Li, W ; Li, J; Hu, TD; Wu, ZY; Xie, Ynl
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| 刊名 | ACTA PHYSICO-CHIMICA SINICA
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| 出版日期 | 2005 |
| 卷号 | 21期号:12页码:1378-1383 |
| 关键词 | DFT XANES surface adsorption precipitation Zn(II) gamma-MnOOH |
| 通讯作者 | Chinese Acad Sci, State Key Lab Environm Aquat Chem, Res Ctr Ecoenvironm Sci, Beijing 100085, Peoples R China ; Chinese Acad Sci, Inst High Energy Phys, Beijing Synchrotron Radiat Facil, Beijing 100039, Peoples R China |
| 英文摘要 | Mechanisms of adsorption and precipitation of Zn(II) on gamma-MnOOH-water interfaces were studied using DFT (density functional theory) and XANES (X-ray absorption near edge structure) simulation at different pH conditions. Optimal adsorption structures showed that only hydrolyzed clusters of double-edge-link mode could explain the H+ release mechanism and experimental bond-length values. Adsorption energy calculations indicated that the stability sequence of adsorption modes was in the order of double-edge (DE) > double-comer (DC)> single-edge-B (SE-B)> single-edge-A (SE-A). Hydrolysis energy calculations showed that the adsorbed Zn2+ of all the linkage modes hydrolyzed easier than Zn2+ in solution. XANES simulations of optimal adsorption clusters did not accord well with experimental results, indicating that mechanisms other than surface adsorption were involved in the adsorption samples. Surface precipitation species were formed in adsorption samples of pH > 7.5, where mixtures of Zn-O tetrahedron and Zn-O octahedron were arranged in the way similar to that of Zn-5(OH)(6)(CO3)(2). Simulated and experimental XANES spectrums of Zn-5(OH)(6)(CO3)(2) were very close to that of adsorption samples of pH > 7.5. At pH < 7.0, Zn(II) was mainly adsorbed in edge link mode on the surface of gamma-MnOOH. |
| 学科主题 | Chemistry |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 原文出处 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000234010600010 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/239325]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Zhu, MQ,Pan, G,Liu, T,et al. Zn(II) adsorption and precipitation on gamma-MnOOH-water interfaces DFT and XANES calculation[J]. ACTA PHYSICO-CHIMICA SINICA,2005,21(12):1378-1383. |
| APA | Zhu, MQ.,Pan, G.,Liu, T.,Li, XL.,Yang, YH.,...&谢亚.(2005).Zn(II) adsorption and precipitation on gamma-MnOOH-water interfaces DFT and XANES calculation.ACTA PHYSICO-CHIMICA SINICA,21(12),1378-1383. |
| MLA | Zhu, MQ,et al."Zn(II) adsorption and precipitation on gamma-MnOOH-water interfaces DFT and XANES calculation".ACTA PHYSICO-CHIMICA SINICA 21.12(2005):1378-1383. |
入库方式： OAI收割
来源：高能物理研究所
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