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Adsorption of uranyl on hydroxylated alpha-SiO2(001): a first-principle study
Wang H(王会); Chai ZF(柴之芳); Wang DQ(王东琪); Wang, H; Chai, ZF; Wang, DQ
2015
发表期刊DALTON TRANSACTIONS
卷号44期号:4页码:1646-1654
通讯作者王东琪
摘要The adsorption of [UO2(H2O)(5)](2+) on a hydroxylated alpha-SiO2(001) surface was studied by periodic density functional theory (DFT) and ab initio molecular dynamics (AIMD) simulation. The effects of pH, CO2, aqua solution and anionic ligands (OH-, NO3- and Cl-) on the adsorption geometry and stability were investigated. The results show that the adsorption of uranyl on a hydroxylated alpha-SiO2(001) surface leads to the formation of inner-sphere complexes, in which the bidentate complex at the double deprotonated site is most favored. The binding strengths of bidentate and monodentate complexes at the same site are similar, and they become weaker as the number of protons increases at the adsorption site, indicating an enhancement of the adsorption strength at higher pH values within a certain range. Strong chemical interaction plays an important role in all inner-sphere complexes. The hydrogen bonds are formed between uranyl and the hydroxylated surface in all inner-and outer-sphere complexes. The presence of CO2 weakens the adsorption of uranyl on the surface by forming uranyl carbonate (CO32-, HCO3-) complexes. The effect of the anion ligands depends on their charged state and their concentration in solutions. The explicit treatment of water environment in the models has a slight effect on the adsorption configuration. These results are consistent with the experimental observations.
文章类型Article
学科领域Chemistry
DOI10.1039/c4dt02872d
收录类别SCI ; CA ; MEDLINE
WOS类目Chemistry, Inorganic & Nuclear
WOS记录号WOS:000346907800017
引用统计
被引频次:6[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/228202
专题院士
多学科研究中心
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GB/T 7714
Wang H,Chai ZF,Wang DQ,et al. Adsorption of uranyl on hydroxylated alpha-SiO2(001): a first-principle study[J]. DALTON TRANSACTIONS,2015,44(4):1646-1654.
APA 王会,柴之芳,王东琪,Wang, H,Chai, ZF,&Wang, DQ.(2015).Adsorption of uranyl on hydroxylated alpha-SiO2(001): a first-principle study.DALTON TRANSACTIONS,44(4),1646-1654.
MLA 王会,et al."Adsorption of uranyl on hydroxylated alpha-SiO2(001): a first-principle study".DALTON TRANSACTIONS 44.4(2015):1646-1654.
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