TY - JOUR
T1 - Behavior of Li-ion on the surface of Ti3C2-T (T = O, S, Se, F, Cl, Br) MXene
T2 - Diffusion barrier and conductive pathways
AU - Papadopoulou, Konstantina A.
AU - Parfitt, David
AU - Chroneos, Alexander
AU - Christopoulos, Stavros Richard G.
N1 - Funding Information:
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.
Publisher Copyright:
© 2021 Author(s).
PY - 2021/9/7
Y1 - 2021/9/7
N2 - 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.
AB - 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.
KW - Li-ion
KW - Ti3 C2 MXene structures
KW - MXene
UR - http://www.scopus.com/inward/record.url?scp=85114557644&partnerID=8YFLogxK
U2 - 10.1063/5.0060144
DO - 10.1063/5.0060144
M3 - Article
AN - SCOPUS:85114557644
VL - 130
JO - Journal of Applied Physics
JF - Journal of Applied Physics
SN - 0021-8979
IS - 9
M1 - 095101
ER -