Nb-based MXenes for Li-ion battery applications

Jiajie Zhu, Alexander Chroneos, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

67 Scopus citations


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 (US)
Pages (from-to)726-729
Number of pages4
Journalphysica status solidi (RRL) - Rapid Research Letters
Issue number12
StatePublished - Nov 16 2015

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics


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