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

Konstantina A. Papadopoulou, David Parfitt, Alexander Chroneos, Stavros Richard G. Christopoulos

Research output: Contribution to journalArticlepeer-review

13 Citations (Scopus)

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
JournalJournal of Applied Physics
Volume130
Issue number9
DOIs
Publication statusPublished - 7 Sep 2021
Externally publishedYes

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