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A first principles study of corundum V2O3 material as a promising anode for Li/Mg/Al-ion batteries.

Rechargeable multivalent metal-ion batteries have attracted the attention of researchers, owing to their great potential to meet the future demands from portable devices to large-scale energy storage. This is mainly due to their natural abundance, high safety levels, and high energy density. In this work, we study the thermodynamic, electronic, and structural properties, and the variation in the open-circuit voltage during the insertion of Li, Mg and Al atoms into corundum V2O3 using first principles calculations. The formation energies of fully lithiated LiV2O3, magnesiated Mg0.5V2O3, and aluminiated Al0.5V2O3 systems are all negative, indicating the possibility of introducing Li/Mg/Al atoms into V2O3 spontaneously. Furthermore, we have shown that the open circuit voltage of Li+ starts with a value of 2.04 V, which is in good agreement with the experimental results. On the other hand, it takes a lower value equal to 0.31 and 0.41 V for Mg2+ and Al3+ respectively, which is required for negative electrode materials. The maximum theoretical capacity of V2O3 is 1072 mA h g-1 for magnesium-ion batteries (MIBs) and 1679 mA h g-1 for aluminum-ion batteries (AIBs). Based on these calculated properties, we can propose corundum V2O3 as a promising negative electrode for Mg/Al-ion batteries.