Behavior of Li-ion on the surface of Ti3C2–T (T = O, S, Se, F, Cl, Br) MXene: Diffusion barrier and conductive pathways

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Abstract

After obtaining Ti C MXene structures terminated with O, S, Se, F, Cl, and Br, we calculate the energy barrier for Li-ion diffusion on the surface of each MXene, being the first to report on the Li-ion diffusivity in Cl and Br terminated Ti reported in the literature so far. In addition, a study on the adsorption energies indicates that the top binding position is the most stable adsorption position for the Li-ion. Furthermore, it is shown that the adsorption energy depends on the electronegativity of the termination atoms, as well as the distance between the terminations, the Li, and the surface Ti-atoms. Finally, we show that the bond valence sum method provides an indication of the transition state of the Li-ion and can serve as a comparison tool for the diffusion barriers of different structures.

Original languageEnglish
Article number095101
Number of pages9
JournalJournal of Applied Physics
Volume130
Issue number9
Early online date7 Sep 2021
DOIs
Publication statusE-pub ahead of print - 7 Sep 2021

Bibliographical note

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Papadopoulou, K, Parfitt, D, Chroneos, A & Christopoulos, S 2021, 'Behavior of Li-ion on the surface of Ti3C2–T (T = O, S, Se, F, Cl, Br) MXene: Diffusion barrier and conductive pathways', Journal of Applied Physics, vol. 130, 095101 and may be found at https://dx.doi.org/10.1063/5.0060144.

Funder

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

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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