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Mechanism of adsorption affinity and capacity of Mg(OH)(2) to uranyl revealed by molecular dynamics simulation
Ou XW(欧新文); Ou, XW; Li JY(李敬源); Zhuang, ZY; Li, JY; Huang, F; Lin, Z
2016
发表期刊RSC ADVANCES
卷号6期号:37页码:31507-31513
通讯作者李敬源
文章类型期刊论文
摘要Because of its remarkably high adsorption affinity to uranyl ions, Mg(OH)(2) can effectively extract trace-level uranyl and has been exploited for the treatment of field water samples. In this work, we used molecular dynamics simulation to systematically study the dynamics, energetics and structure aspects of uranyl adsorption on the Mg(OH)(2) (001) surface. The approach of the uranyl cation causes the redistribution of surface OH groups and the emergence of a negatively charged surface region, which accommodates the adsorption of uranyl. The adsorption stability of uranyl is largely attributed to the coordination interaction with surface OH groups, and the calculated adsorption free energy is in quantitative agreement with experimental results. On the other hand, the adsorbed uranyl affects the orientation of surrounding OH groups, which may hinder the additional uranyl adsorption to the adjacent region and limit the adsorption capacity. The estimation of monolayer surface coverage is also well consistent with the experiments. Taken together, our results reveal the mechanisms of both adsorption affinity and capacity of Mg(OH)(2). As suggested by this work, comprehensive studies about uranyl adsorption can provide insight into the adsorption properties and should be helpful for the further development of uranyl adsorbents.
DOI10.1039/c6ra00384b
关键词[WOS]MONTE-CARLO ; MONTMORILLONITE SURFACE ; CARBONATE ADSORPTION ; FORCE-FIELD ; URANIUM ; WATER ; CLAY ; NANO-MG(OH)(2) ; KAOLINITE ; U(VI)
语种英语
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000373118200093
引用统计
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/260259
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
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GB/T 7714
Ou XW,Ou, XW,Li JY,et al. Mechanism of adsorption affinity and capacity of Mg(OH)(2) to uranyl revealed by molecular dynamics simulation[J]. RSC ADVANCES,2016,6(37):31507-31513.
APA 欧新文.,Ou, XW.,李敬源.,Zhuang, ZY.,Li, JY.,...&Lin, Z.(2016).Mechanism of adsorption affinity and capacity of Mg(OH)(2) to uranyl revealed by molecular dynamics simulation.RSC ADVANCES,6(37),31507-31513.
MLA 欧新文,et al."Mechanism of adsorption affinity and capacity of Mg(OH)(2) to uranyl revealed by molecular dynamics simulation".RSC ADVANCES 6.37(2016):31507-31513.
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