Nb-based MXenes for Li-ion battery applications

J. Zhu, A. Chroneos, U. Schwingenschlögl

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    62 Citations (Scopus)


    Li-ion batteries depend critically on the stability and capacity of the electrodes. In this respect the recently synthesized two-dimensional MXenes are promising materials, as they combine an excellent Li-ion capacity with very high charging rates. We employ density functional theory to investigate the impact of Li adsorption on the structural and electronic properties of monolayer Nb2C and Nb2CX2. The Li ions are predicted to migrate easily on the pristine MXene due to a diffusion barrier of only 36 meV, whereas larger diffusion barriers are obtained for the functionalized MXenes.
    Original languageEnglish
    Pages (from-to)726-729
    Journalphysica status solidi (RRL) - Rapid Research Letters
    Issue number12
    Publication statusPublished - Nov 2015

    Bibliographical note

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    • Nb2C
    • MXene
    • niobium
    • Li-ion batteries
    • electrodes
    • first principles
    • two-dimensional materials


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