Uranium Adsorption on Two-dimensional Irradiation Resistant MXenes from First-principles Calculations

Abstract 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 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.