Understanding Na-Ion Transport in NaxV4O10 Electrode Material for Sodium-Ion Batteries

Sodium ion batteries have shown their potential as an attractive candidate for energy storage. Different metal oxides, especially transition metal oxides such as V4O10 have shown good electrochemical characteristics owing to their unique lattice structure and multiple oxidation states. An understanding of the sodium-ion transport is crucial in optimizing these electrode materials. Here, the trends in sodium-ion diffusivity are estimated using atomistic modeling. Na-ion diffusivity is calculated using molecular dynamics (MD) simulations in NaxV4O10 for different sodium contents (0.33 < x < 1.33). On varying the concentration of sodium, a significant effect on Na-ion transport is observed. Overall, Na0.66V4O10 is calculated to show maximum Na-ion diffusivity (5.75 × 10−8 cm2s−1) at 300 K suggesting better transport properties as a cathode material for sodium-ion batteries.