Amorphous Structure Benefits in MgV ₂ O ₄ /V ₂ O ₃ Composites for Zinc‐Ion Storage: An Integration of Computational and Experimental Studies

Abstract This study investigates the electrochemical properties of MgV ₂ O ₄ /V ₂ O ₃ 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 MgV ₂ O ₄ /V ₂ O ₃ interface, enhancing Zn ²⁺ storage capabilities. This theoretical prediction is confirmed experimentally by synthesizing a novel MgV ₂ O ₄ /V ₂ O ₃ composite that demonstrates superior electrochemical performance compared to pristine phases. Notably, the transition of the MgV ₂ O ₄ /V ₂ O ₃ 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.