1.
ACS Omega
; 8(25): 22992-22997, 2023 Jun 27.
Article
in English
| MEDLINE
| ID: mdl-37396219
ABSTRACT
We study the adsorption and mobility of a Li ion on the surface of the Mo2CS2 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 MoVCS2 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.