Amorphous Structure Benefits in MgV₂O₄/V₂O₃ Composites for Zinc-Ion Storage: An Integration of Computational and...

This study investigates the electrochemical properties of MgV₂O₄/V₂O₃ composites for Aqueous Zinc-Ion Batteries (AZIBs) using both Density Functional Theory (DFT) calculations and experimental validation. DFT analysis reveals significant electron mobility and reactivity at the MgV₂O₄/V₂O₃ interface, enhancing Zn²⁺ storage capabilities. This theoretical prediction is confirmed experimentally by synthesizing a novel MgV₂O₄/V₂O₃ composite that demonstrates superior electrochemical performance compared to pristine phases. Notably, the transition of the MgV₂O₄/V₂O₃ composite into an amorphous structure during electrochemical cycling is pivotal, providing enhanced diffusion pathways and increased conductivity. The composite delivers a consistent specific capacity of 330.2 mAh g^-1 over 50 cycles at 0.1 A g^-1 and maintains 152.7 mAh g^-1 at an elevated current density of 20 A g^-1 after 2000 cycles, validating the synergy between DFT insights and experimental outcomes, and underscoring the potential of amorphous structures in enhancing battery performance.