Computational insights into the electrochemical performance of As4O6 as a novel anode material for Li-ion and Mg-ion batteries

The growing demand for high-performance next-generation batteries requires the development of advanced anode materials with improved capacities. In this study, the electrochemical performance of As₄O₆ inorganic molecular cages (IMCs) is investigated using first-principles strategies for their application as anode materials in lithium-ion batteries (LIBs) and magnesium-ion batteries (MIBs). The electronic structure, structural stability, charge-storage mechanism, electrochemical performance and redox behavior of As₄O₆ IMCs are thoroughly investigated. The proposed material As₄O₆ appeared thermodynamically stable and exhibited a strong affinity toward ion storage, highlighted by the exothermic interaction of Li and Mg metal ions within the As₄O₆ host. Molecular dynamics simulations further confirmed the remarkable thermal and structural stability of both the pristine and fully loaded host structures. The calculated storage capacity is computed as 457 mA h g⁻¹ for the LIBs and 1012 mA h g⁻¹ for the MIBs. The open circuit voltage (OCV) was found to be 0.66 V for the LIBs and 0.23 V for the MIBs, which further validates the potential of the material for use in batteries. The host offered a low energy barrier of 0.35 eV for Li diffusion and 0.13 eV for Mg diffusion, which indicates quicker ionic transport and diffusion coefficients of 1.09 × 10⁻⁷ m² s⁻¹ for Li and 1.13 × 10⁻⁷ m² s⁻¹ for Mg. The comprehensive findings highlight the suitability of As₄O₆ as a promising anode material for high-energy storage in monovalent and multivalent ion batteries.