Computational modelling on the stability of solid electrolytes in magnesium-ion batteries

Abstract Developing new battery technologies to sustain the ever-growing demand for energy storage constitutes one of greatest scientific and societal challenges century. Lithium-ion batteries (LIBs) are frequently used at moment as storage, they power millions portables electronics, electric vehicles, even seeing introduction into grid. But LIBs facing some such safety, durability, uniformity cost. A technology that has potential alleviate resource issues with Li-ion systems further increase density is Mg 2+ intercalation systems. Replacing Li safer earth-abundant advantage doubling total charge per ion, which result in larger theoretical volumetric capacity compared LIB. First principle based calculations were investigate stability discharge products solid electrolytes magnesium-ion battery. We found MgSc 2 S 4 Se structures stable semi-conductors due band gap observed states. No negative vibrational frequencies along all direction phonon dispersion curves indicate stability. The calculated elastic constants mechanically stable. results this paper aimed give an insight provide inspiration future research batteries.