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Zn(II) adsorption and precipitation on gamma-MnOOH-water interfaces DFT and XANES calculation
Zhu, MQ; Pan, G; Liu, T; Li, XL; Yang, YH; Li, W; Li, J; Hu, TD; Wu, ZY; Xie, Ynl; Hu TD(胡天斗); Wu ZY(吴自玉); Xie Y(谢亚)
2005
发表期刊ACTA PHYSICO-CHIMICA SINICA
卷号21期号:12页码:1378-1383
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
文章类型Article
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.
关键词DFT XANES surface adsorption precipitation Zn(II) gamma-MnOOH
学科领域Chemistry
研究领域[WOS]Chemistry ; Chemistry
DOI10.3866/PKU.WHXB20051210
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语种英语
研究领域[WOS]Chemistry ; Chemistry
WOS类目Chemistry, Physical
WOS记录号WOS:000234010600010
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文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/239325
专题多学科研究中心
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.
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