Abstract
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 As(4)O(6) 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 As(4)O(6) IMCs are thoroughly investigated. The proposed material As(4)O(6) appeared thermodynamically stable and exhibited a strong affinity toward ion storage, highlighted by the exothermic interaction of Li and Mg metal ions within the As(4)O(6) 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) m(2) s(-1) for Li and 1.13 × 10(-7) m(2) s(-1) for Mg. The comprehensive findings highlight the suitability of As(4)O(6) as a promising anode material for high-energy storage in monovalent and multivalent ion batteries.