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

Konstantina Papadopoulou, Stavros Christopoulos

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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.
Original languageEnglish
Pages (from-to)22992–22997
Number of pages6
JournalACS Omega
Issue number25
Early online date14 Jun 2023
Publication statusPublished - 27 Jun 2023

Bibliographical note

This is an Open Access article distributed under the terms of the Creative
Commons Attribution License (,
which permits unrestricted use, distribution, and reproduction in any medium,
provided the original work is properly cited.


The authors acknowledge support from the International Consortium of Nanotechnologies (ICON) funded by Lloyd’s Register Foundation, a charitable foundation which helps to protect life and property by supporting engineering-related education, public engagement and the application of research.


  • Batteries
  • Chemical structure
  • Electrodes,Ions
  • Two dimensional materials


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