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!

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Created: 17 March 2025

In the past two days, March 3^rd to 4^th, 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 Li_1-xNa_xVPO₄F (x = 0, 0.15) Cathodes". (by Arseniy)

It was a great pleasure to participate in the first conference of the year for our group!

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Created: 05 March 2025

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.

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Created: 11 February 2025

Molecular dynamics of carbon-based materials: current trends and challenges

Nikita Orekhov

We invite you to the Computational Materials Science seminar. The speaker, Dr. Nikita Orekhov, will give a talk on molecular dynamics and development of interatomic potentials for carbon.

Date: Thursday, December 5^th at 4 p.m. (MSK).

We invite you to join the seminar offline at Skoltech (Room B2-3005) or online.

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Created: 26 November 2024