S-functionalized MXenes as electrode materials for Li-ion batteries

Jiajie Zhu, Alexander Chroneos, Jörg Eppinger, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

59 Citations (Scopus)
312 Downloads (Pure)


MXenes are promising electrode materials for Li-ion batteries because of their high Li capacities and cycling rates. We use density functional theory to investigate the structural and energy storage properties of Li decorated Zr2C and Zr2CX2 (X = F, O and S). We find for Zr2C and Zr2CS2 high Li specific capacities and low diffusion barriers. To overcome the critical drawbacks of the OH, F, and O groups introduced during the synthesis we propose substitution by S groups and demonstrate that an exchange reaction is indeed possible. Zr2CS2 shows a similar Li specific capacity as Zr2CO2 but a substantially reduced diffusion barrier.
Original languageEnglish
Pages (from-to)19-24
Number of pages6
JournalApplied Materials Today
Early online date2 Sep 2016
Publication statusPublished - Dec 2016

Bibliographical note

This paper will not be available on Curve until 2 September 2017 as there is a publisher 12 month embargo period.


  • Zr2C
  • MXene
  • Functionalization
  • Li-ion battery
  • Capacity
  • Diffusion


Dive into the research topics of 'S-functionalized MXenes as electrode materials for Li-ion batteries'. Together they form a unique fingerprint.

Cite this