Amorphous Structure Benefits in MgVO/VO Composites for Zinc-Ion Storage: An Integration of Computational and Experimental Studies.

This study investigates the electrochemical properties of MgVO/VO 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 MgVO/VO interface, enhancing Zn storage capabilities. This theoretical prediction is confirmed experimentally by synthesizing a novel MgVO/VO composite that demonstrates superior electrochemical performance compared to pristine phases. Notably, the transition of the MgVO/VO 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 over 50 cycles at 0.1 A g and maintains 152.7 mAh g at an elevated current density of 20 A g after 2000 cycles, validating the synergy between DFT insights and experimental outcomes, and underscoring the potential of amorphous structures in enhancing battery performance.