First-principles study of Na insertion in V₂O₅for sodium-ion-based battery cathode

Sodium-ion batteries are a promising alternative in energy storage due to the abundant availability of Na ions. The overall battery performance may be affected by all the battery components, including the choice of the cathode material. This study focuses on vanadium pentoxide (V2O5) as the cathode material. V2O5 has the potential as the cathode for sodium-ion batteries. In this study, we compute the potential within the density functional theory using self-consistent field and structural optimization methods. In the intercalation process of Na ions, the addition of Na ions follows the chemical formula of Na x V2O5 with the value of x (0 ≤ x ≤ 1) representing the number of Na ions at the V2O5 cathode. We investigate the structure's stability by calculating the formation energy and inspecting the crystal lattice's deformation at the cathode under the variation of the number of Na+ ions. From our study, the structure NaV2O5 has a theoretical optimal capacity of 147 mAh/g and an open-circuit voltage of 3.5 V. These specifications are promising as a cathode in sodium-ion batteries even though the capacity is not as good as in lithium-ion batteries. It corresponds with the atomic size and mass of Na+ that causes deformation of the structure.