Abstract
We study the adsorption and mobility of a Li ion on the surface of the Mo(2)CS(2) MXene by means of Density Functional Theory. We find that by substituting the Mo atoms of the upper MXene layer with V the mobility of the Li ion can be improved up to 95% while the material retains its metallic character. This fact indicates that MoVCS(2) is a promising candidate for anode electrode in Li-ion batteries, where the materials need to be conductive and the Li ion needs to have a small migration barrier.