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Updated: Jul 24, 2026

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Transition Metal Layer Substitution in Mo2CS2 MXene for Improving Li Ion Surface Kinetics
Konstantina A Papadopoulou1,2, Stavros-Richard G Christopoulos3,4
1Department of Physics and Astronomy, Faculty of Environment, Science and Economy, University of Exeter, Exeter EX4 4QL, U.K.
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.
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