Origin of capacity retention in Ti-doped LiCoO2 : An AIMD study of Ti segregation effects on antisite defects, oxygen vacancies, and Li-ion charge transfer at the LiCoO2 / EC interface
A. Boev, D. Aksyonov
https://doi.org/10.1016/j.apsusc.2025.163162
The current study by Dr. Anton Boev and Dr. Dmitry Aksyonov is dedicated to the investigation of the effect of Ti doping on the surface stability of LiCoO2 (LCO) cathode material in lithium-ion batteries, particularly at high voltages. DFT and AIMD methods were used; for the first time, Ti segregation and its associated effects were analyzed with explicit consideration of the solvent, utilizing thermodynamic integration via the AIMD method.
The results showed that Ti segregation suppresses the formation of oxygen vacancies and promotes the appearance of anti-site defects. It also reduces the energy required to form a lithium vacancy, which stabilizes the surface. However, titanium slightly increases the barrier to the migration of lithium ions. Explicit solvent models have confirmed the importance of considering adsorption effects in order to accurately describe charge transfer processes.
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