Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations

被引：26
|
作者：
Wang, Yihan [1 ]
Xue, Jianming [1 ,2 ]
Nie, Ge [3 ]
Guo, Xun [1 ]
机构：
[1] Peking Univ, Sch Phys, State Key Lab Nucl Phys & Technol, Beijing 100871, Peoples R China
[2] Peking Univ, CAPT HEDPS & IFSA Collaborat Innovat Ctr MoE, Coll Engn, Beijing 100871, Peoples R China
[3] ENN Sci & Technol Dev Co Ltd, State Key Lab Coal Based Low Carbon Energy, Langfang 065001, Peoples R China
来源：
CHEMICAL PHYSICS LETTERS | 2020年 / 750卷
基金：
中国国家自然科学基金; 中国博士后科学基金;
关键词：
MXene; Uranium adsorption; Density functional theory; TOTAL-ENERGY CALCULATIONS; INTERCALATION; EXTRACTION; KINETICS; METALS;
D O I：
10.1016/j.cplett.2020.137444
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：
DFT calculation has been employed to study the adsorption properties of uranium on 2D MXene materials, including Ti2C, V2C and Cr2C, along with the influence of surface functional groups. These MXenes exhibit excellent uranium adsorption capabilities, especially the theoretical capacity of U on Ti2CO2 can approach to 1890 mg/g. Their binding energies and adsorption capacities are sensitive to the type of surface decorations, indicating that this behavior might be controllable. Our calculations also imply that these MXenes have excellent irradiation tolerance, which makes them more promising to be used as potential candidates in the technique of nuclear fuel enrichment and reprocessing.
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页数：6
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