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

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

Journal of applied physics, 2021-09, Vol.130 (9) [Periódico revisado por pares]

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Título:
Behavior of Li-ion on the surface of Ti3C2–T (T = O, S, Se, F, Cl, Br) MXene: Diffusion barrier and conductive pathways
Autor: Papadopoulou, Konstantina A. ; Parfitt, David ; Chroneos, Alexander ; Christopoulos, Stavros-Richard G.
Assuntos: Adsorption ; Applied physics ; Diffusion barriers ; Electronegativity ; Ion diffusion ; Lithium ions ; MXenes ; Surface chemistry
É parte de: Journal of applied physics, 2021-09, Vol.130 (9)
Descrição: After obtaining Ti 3C 2 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 3C 2. We find that the Ti 3C 2Cl 2 MXene has the lowest diffusion barrier, substituting the Ti 3C 2S 2 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.
Editor: Melville: American Institute of Physics
Idioma: Inglês

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