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.

引用

页码：2983 / 2992

页数：9

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