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.
The full text can be found here.
- Details
Monte Carlo Methods
Andrey Krasavin
We invite you to the Computational Materials Science seminar. The speaker, Dr. Andrey Krasavin, will give a lecture on Monte Carlo methods from foundational concepts to conterporary applications, particularly in the field of condensed matter physics.
Date: Thursday, March 27th at 4 p.m. (MSK).
We invite you to join the seminar offline at Skoltech (Room B2-3005) or online.
- Details
Clarifying the origin of molecular O2 in cathode oxides
Our group leader Dr. Dmitry Aksenov and Dr. Andrey Geondzhian made a significant contribution to a study focused on the large-scale spectroscopic investigation of the anionic oxidation reaction mechanism in oxide-based cathode materials for lithium-ion batteries. The researchers conducted detailed modeling of various oxygen clusters in NMC materials with compositions 811 and 111, as well as Li-rich NMC and simulated the corresponding XPS spectra. The modeling revealed that molecular O2 forms under X-ray exposure during spectroscopic experiments but does not originate from the material's inherent structure. This study gives hope for the possibility of more efficient use of Li-rich NMC and rejects the pessimistic hypothesis of material degradation due to the formation of molecular oxygen.For further details, the full paper is available via the link.
The reasearch was covered by the media, including Atomic Energy [rus], Tech, Post & Science [eng], Skoltech news page [rus, eng] and others. Congratulations to Dmitry and Andrey, wishing all the best with upcoming high-level research!
- Details
In the past two days, March 3rd to 4th, the Materials & Matter conference took place at Skoltech. The first day ended with a poster session, where researchers from our group presented their work:
- Andrey Geondzhian presented "X-ray Spectroscopy of Negative Charge Transfer Insulators"
- Artem Dembitsky presented "Screening of Protective Coatings for Li-Ion Solid-State Batteries using Universal Interatomic Potentials"
- Nikita Davydov presented "First-Principle Study of the Impact of Grain Boundaries on Oxygen Loss in LiNiO2 Cathode Material"
- Maria Solovieva presented "Using Curvature Pattern to Explore Sodium Adsorption Mechanism in Hard Carbon Anode Material for Metal-Ion Batteries: A DFT Study"
Anton Boev and Arseniy Burov presented their theses in a correspondence format. The topics of their research works were:
-
"Origin of Capacity Retention in Ti-Doped LiCoO2: An AIMD Study of Ti Segregation Effects on Antisite Defects, Oxygen Vacancies, and Li Charge Transfer at the LiCoO2/EC Interface" (by Anton)
-
"Multi-level Computational Study of "Pinned" Li+ Ions Phenomenon in Novel KTiOPO4-Structured Li1-xNaxVPO4F (x = 0, 0.15) Cathodes". (by Arseniy)
It was a great pleasure to participate in the first conference of the year for our group!
- Details
Подводные камни ИИ в современной химии и молекулярном моделировании
Михаил Медведев
Мы приглашаем вас на семинар по вычислительному материаловедению. В этот раз приглашенный докладчик к.ф.-м.н. Михаил Медведев представит доклад, в котором осветит тему применения ИИ в теоретической химии, расскажет о его преимуществах и разумном применении в исследованиях.
Дата: 13 февраля (четверг), 17.00 МСК
Семинар пройдет оффлайн в Сколтехе (ауд. B2-3005), онлайн-трансляция не планируется.
- Details
Page 1 of 5
- You are here:
-
Home
- News