Mechanism of adsorption affinity and capacity of Mg(OH)(2) to uranyl revealed by molecular dynamics simulation

doi:10.1039/c6ra00384b

	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
刊名	RSC ADVANCES
	2016
卷号	6 期号:37 页码:31507-31513
DOI	10.1039/c6ra00384b
通讯作者	李敬源
文献子类	期刊论文
英文摘要	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.
WOS关键词	MONTE-CARLO ; MONTMORILLONITE SURFACE ; CARBONATE ADSORPTION ; FORCE-FIELD ; URANIUM ; WATER ; CLAY ; NANO-MG(OH)(2) ; KAOLINITE ; U(VI)
语种	英语
WOS记录号	WOS:000373118200093
内容类型	期刊论文
源URL	[http://ir.ihep.ac.cn/handle/311005/260259]
专题	中国科学院高能物理研究所
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	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.