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

被引：3
作者：
Zhang, Kun [1 ,2 ]
Li, Hailong [3 ,4 ]
Li, Zhanguo [1 ]
Qi, Sheng [1 ]
Cui, Shengyang [5 ]
Chen, Wenzhuo [1 ]
Wang, Shanqiang [1 ]
机构：
[1] State Key Lab NBC Protect Civilian, Beijing, Peoples R China
[2] Natl Def Engn Inst, Beijing, Peoples R China
[3] Shihezi Univ, Coll Sci, Key Lab Ecophys, Shihezi, Xinjiang, Peoples R China
[4] Shihezi Univ, Dept Phys, Shihezi, Xinjiang, Peoples R China
[5] Eighth Detachment Second Mobile Corps Armed Polic, Honghe, Peoples R China
来源：
JOURNAL OF RADIOANALYTICAL AND NUCLEAR CHEMISTRY | 2022年 / 331卷 / 07期
关键词：
Radioactive cesium; Radioactive strontium; Illite; Smectite; Adsorption; Molecular dynamics; Density function theory; RADIOSTRONTIUM; SORPTION; 1ST-PRINCIPLES; RADIOCESIUM; RETENTION; MINERALS; MODEL; IONS; SOIL; CS;
D O I：
10.1007/s10967-022-08348-4
中图分类号：
O65 [分析化学];
学科分类号：
070302 ; 081704 ;
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
收藏
页码：2983 / 2992
页数：10
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