Transition Metal Layer Substitution in Mo2CS2 MXene for Improving Li Ion Surface Kinetics

Konstantina A Papadopoulou; Stavros-Richard G Christopoulos

doi:10.1021/acsomega.3c02080

Transition Metal Layer Substitution in Mo₂CS₂ MXene for Improving Li Ion Surface Kinetics

ACS Omega. 2023 Jun 14;8(25):22992-22997. doi: 10.1021/acsomega.3c02080. eCollection 2023 Jun 27.

Authors

Konstantina A Papadopoulou^{1

2}, Stavros-Richard G Christopoulos^{3

4}

Affiliations

¹ Department of Physics and Astronomy, Faculty of Environment, Science and Economy, University of Exeter, Exeter EX4 4QL, U.K.
² Faculty of Engineering, Environment and Computing, Coventry University, Priory Street, Coventry CV1 5FB, U.K.
³ Department of Computer Science, School of Computing and Engineering, University of Huddersfield, Huddersfield HD4 6DJ, U.K.
⁴ Centre for Computational Science and Mathematical Modelling, Coventry University, Coventry CV1 2TU, 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.