Behavior of Li-ion on the surface of Ti3C2–T (T = O, S, Se, F, Cl, Br) MXene: Diffusion barrier and conductive pathways
Konstantina Papadopoulou, David Parfitt, A. Chroneos, Stavros‐Richard G. Christopoulos
Abstract
After obtaining Ti3C2 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 Ti3C2. We find that the Ti3C2Cl2 MXene has the lowest diffusion barrier, substituting the Ti3C2S2 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.