Mg-ion diffusion on the surface of Ti3C2S2 MXene

Abstract

Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries. © 2022