We study the adsorption
and mobility of a Li ion on the surface
of the Mo2CS2MXene 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 MoVCS2is 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.