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

页码：2983 / 2992

页数：10

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