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8781807 
Journal Article 
Uranium adsorption on two-dimensional irradiation resistant MXenes from first-principles calculations 
Wang, Y; Xue, J; Nie, G; Guo, X 
2020 
Yes 
Chemical Physics Letters
ISSN: 0009-2614 
750 
English 
WOS:000533593900015 
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. 
MXene; Uranium adsorption; Density functional theory; TOTAL-ENERGY CALCULATIONS; INTERCALATION; EXTRACTION; KINETICS; METALS 
IRIS
• Uranium Toxicological Review
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