Abstract
AbstractAlthough uranium oxides have played essential roles in many nuclear reactions, it is imperative to pursue alternative solutions to reuse the spent fuels due to paramount safety and economic concern. Spent nuclear oxide fuels include uranium dioxide (UO2), triuranium octoxide (U3O8) and uranium trioxide (UO3). In this work, first principles calculations based on density functional theory (DFT) were carried out on MUO2, MU3O8 and MUO3 (M= Li, Na and K) to explore their possibilities to serve as grid-storage-based cathode materials. In particular, the result of the optimal structures, average open circuit voltages (OCV) and mechanic stabilities during charge and discharge processes are presented. These results are also compared to available experimental data.
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