From Used Oxide Nuclear Fuel to Rechargeable Battery: A First-Principles Study
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From Used Oxide Nuclear Fuel to Rechargeable Battery: A First-Principles Study
Binbin Wu 1,2 and Jianguo Yu 1* Idaho National Laboratory, Idaho Falls, ID 83415 2 The Ohio State University, Department of Chemical and Biomolecular Engineering, Columbus, OH 43210 1
Abstract Although 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. Keywords: uranium oxides, first principles calculations, rechargeable Li-ion batteries *Corresponding author, Email: [email protected] Introduction It is essential to develop a reliable energy device to widen our choices for energy storing and consuming. Solar power systems and wind power systems both play important roles in generating energy to the electrical grids. Due to the unpredictable weather conditions, it has been difficult to collect solar or wind energy consistently throughout the day. Large scale stationary rechargeable batteries could be helpful backup devices to provide consistent energy resource, so that electrical power can still be provided even without enough sunlight and wind. Uranium oxides are the most common nuclear fuels and have played essential roles in many nuclear reactions to help diversify our energy resources and reduce our dependency on fossil fuels. However, over last 50 years, more than 62,000 metric tons of used nuclear oxide fuels generated by U.S. nuclear power plants [1] are stored in giant stainless steel casks and many of the storage containers are approaching their licensed period. So it is more 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). Dickens et al [2-5] demonstrated that lithium-ion (Li-ion) could be charged/discharged in uranium oxides, for example, LixU3O8 could provide a voltage above 3.0 V. Thus it was convincing that those spent nuclear fuels could be potential cathode materials in Li-ion batteries, especially for the large-scale energy storage applications for renewable energy and the electrical grid. Here we report first principles calculations based on density functional theory (DFT) to study uranium oxides (UO2, U3O8 and UO3) as host cathode materials in Li-ion batteries. The optimal structures, average open circuit voltages (OCV) and mechanic stabilities during
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