Mg-ion diffusion on the surface of Ti3C2S2 MXene

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Obtaining the structure of the Ti3C2S2 MXene using Density Functional Theory, we study here for the first time the adsorption and diffusion of an Mg ion on the surface of the MXene. We find a very strong adsorption and the lowest energy barrier for Mg diffusion in Ti3C2-based materials reported so far. This value, equal to 0.049 eV, is comparable to the one for the diffusion of a Li ion on the surface of the Ti3C2Cl2 MXene reported in previous studies, which was equal to 0.03 eV. The Ti3C2S2 MXene could, therefore, potentially present as the best option for an anode electrode in Mg-ion batteries, while offering a safer, lower cost alternative to Li-ion batteries.
Original languageEnglish
Article number110713
Number of pages4
JournalJournal of Physics and Chemistry of Solids
Early online date8 Apr 2022
Publication statusPublished - Jul 2022

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.


  • Adsorption
  • Bond valence sum
  • Conductive pathways
  • Diffusion barrier
  • MXenes
  • Mg-ion diffusion
  • Transition state

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Science(all)
  • Condensed Matter Physics


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