Molecular dynamics and density functional theory simulations of cesium and strontium adsorption on illite/ smectite

被引：0
作者：
Kun Zhang
Hailong Li
Zhanguo Li
Sheng Qi
Shengyang Cui
Wenzhuo Chen
Shanqiang Wang
机构：
[1] State Key Laboratory of NBC Protection for Civilian,College of Science/Key Laboratory of Ecophysics and Department of Physics
[2] National Defence Engineering Institute,undefined
[3] Shihezi University,undefined
[4] The Eighth Detachment of the Second Mobile Corps of the armed police,undefined
来源：
Journal of Radioanalytical and Nuclear Chemistry | 2022年 / 331卷
关键词：
Radioactive cesium; Radioactive strontium; Illite/Smectite; Adsorption; Molecular dynamics; Density function theory;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Based on molecular dynamics (MD) and density function theory (DFT) simulation, the adsorption mechanisms of Cs+ and Sr2+ on the illite/smectite(I/S) were investigated. The results show that the adsorption of Cs+ is mainly located in the planar sites(PS) and edge sites(ES) of I/S, whereas Sr2+ adsorption occurs primarily in the planar sites(PS) and interlayer sites(IS) of I/S. The adsorption of Cs+ on illite/smectite is mainly the result of the hybridization of p-p and p-d orbitals between Cs+ ions and Si/Al-O tetrahedra. In the coexistence of Cs+ and Sr2+, Sr2+ occupies the central adsorption site on the surface.
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页码：2983 / 2992
页数：9
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