Li-diffusion pathways in Zr2CO2 and Zr2CS2 MXenes using the Bond Valence Sum model

Konstantina Papadopoulou, Alexander Chroneos, Stavros Christopoulos

    Research output: Contribution to journalArticlepeer-review

    4 Citations (Scopus)
    55 Downloads (Pure)


    Two-dimensional materials such as MXenes are being actively considered by the community for energy storage applications. Here, we employ Density Functional Theory (DFT) to model O and S terminated Zr2C MXenes. We find that the most energetically favourable positions for the termination atoms to sit are on top of the second-layer Zr atoms, in agreement with previous studies. Finally, arbitrarily placing a Li-ion on the surface of the MXenes, we apply the Bond Valence Sum (BVS) model to calculate Bond Valence Site Energies (BVSE). We show that BVS is a good substitute for DFT particularly for diffusion pathways, as it yields much faster results and with good accuracy, with the added advantage of not needing exact positions for the atoms. BVS can, therefore, be used as a quick filter when searching for low migration barriers in MXenes and two-dimensional materials.
    Original languageEnglish
    Article number110868
    JournalComputational Materials Science
    Early online date23 Sept 2021
    Publication statusPublished - Jan 2022

    Bibliographical note

    NOTICE: this is the author’s version of a work that was accepted for publication in Computational Materials Science. Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in Computational Materials Science, 201, (2022)
    DOI: 10.1016/j.commatsci.2021.110868

    © 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

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

    Publisher Copyright:
    © 2021 Elsevier B.V.


    • Bond Valence Sum
    • Conductive pathways
    • Li diffusion
    • Energy barrier
    • MXenes
    • Computational Mathematics
    • General Chemistry
    • Mechanics of Materials
    • General Computer Science
    • General Materials Science
    • General Physics and Astronomy

    ASJC Scopus subject areas

    • Mechanics of Materials
    • Computational Mathematics
    • Physics and Astronomy(all)
    • Chemistry(all)
    • Materials Science(all)
    • Computer Science(all)


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