A theoretical study of Cs(I) adsorption on kaolinite basal surfaces

被引：5

作者：

Chen, Zhongcun ^{[1
]}

Zhao, Yaolin ^{[1
]}

Tong, Dayin ^{[1
]}

Nie, Shaowei ^{[1
]}

Wang, Yuqi ^{[1
]}

Nie, Xiaomeng ^{[1
]}

Jia, Ziqi ^{[1
]}

机构：

[1] Xi An Jiao Tong Univ, Sch Nucl Sci & Technol, Xian 710049, Peoples R China

来源：

CHEMICAL PHYSICS | 2022年 / 553卷

基金：

中国国家自然科学基金;

关键词：

Cs(I); Kaolinite; Basal surface; Adsorption; DFT; TOTAL-ENERGY CALCULATIONS; MOLECULAR-DYNAMICS; CLAY-MINERALS; CESIUM; SIMULATION; STRONTIUM; SORPTION;

D O I：

10.1016/j.chemphys.2021.111380

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, the adsorption of Cs(I) on kaolinite basal surfaces has been systematically investigated by density functional theory and ab initio molecular dynamics methods. From the view of adsorption energy, the adsorption configurations of Cs(I) on siloxane surface are more stable than aluminol surface. It is confirmed there exists electron transfer from Cs(I) to kaolinite surface. The interaction between Cs(I) and nearby oxygen on siloxane surface exhibits ionic characteristic. Furthermore, the adsorption of Cs(I) on aluminol surface could be inhibited in aqueous environment owing to hydrogen bonding. The results presented here can shed light on the fixation mechanism of Cs(I) in clay minerals.

引用

页数：7

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