Magnesene: a theoretical prediction of a metallic, fast, high-capacity, and reversible anode material for sodium-ion batteries

Abstract

Sodium-ion batteries (SIBs) have attracted great attention owing to their low cost and inherent safety. High-performance anode materials for SIBs should possess intrinsically metallic characteristic and be composed of non-toxic, earth abundant, and lightweight elements. We predict a two-dimensional Mg material (named magnesene) to be an excellent anode material, which can meet these design requirements. It is demonstrated to be stable in terms of the cohesive energy, phonon spectrum, ab initio molecular dynamics simulation, and elastic constants. The magnesene monolayer exhibits good SIB performances, including a high storage capacity of 551.3 mA h g⁻¹, low diffusion energy barrier (0.16–0.19 eV), low open-circuit voltage (0.71–0.82 V), and small volume change (4.7%). Moreover, graphene or h-BN on top of magnesene could serve as a protective cover to preserve the performances of pristine magnesene, such as metallicity, strong Na adsorption capability, and fast ionic mobility. These intriguing theoretical findings make magnesene a promising anode material for SIBs.