1. To advanced high capacity layered electrode materials for lithium-ion batteries through the understanding of oxidation-reduction processes at the atomic level.

The project is aimed at solving the urgent problem of creating high-capacity secondary electrochemical current sources of the next generation with cathodes based on Li-enriched transition metal oxides. But they have a number of disadvantages, which creates obstacles to their practical use. To solve this problem, the project proposes a combined approach, including modern methods of preparative chemistry, advanced characterization methods and computer modeling within the framework of density functional theory



The project was funded by Russian Science Foundation Project No. 20-43-01012 FWO. https://www.rscf.ru/project/20-43-01012/


1) Abakumov, A. M., Fedotov, S. S., Antipov, E. V., & Tarascon, J. M. (2020). Solid state chemistry for developing better metal-ion batteries. Nature Communications, 11(1), 4976. https://doi.org/10.1038/s41467-020-18736-7 

2) Morozov, A. V., Moiseev, I. A., Savina, A. A., Boev, A. O., Aksyonov, D. A., Zhang, L., ... & Abakumov, A. M. (2022). Retardation of structure densification by increasing covalency in Li-rich layered oxide positive electrodes for Li-ion batteries. Chemistry of Materials, 34(15), 6779-6791.  https://doi.org/10.1021/acs.chemmater.2c00921

3) Abakumov, A. M., Li, C., Boev, A., Aksyonov, D. A., Savina, A. A., Abakumova, T. A., ... & Bals, S. (2021). Grain Boundaries as a Diffusion-Limiting Factor in Lithium-Rich NMC Cathodes for High-Energy Lithium-Ion Batteries. ACS Applied Energy Materials, 4(7), 6777-6786. https://doi.org/10.1021/acsaem.1c00872

4) Savina, A. A., Saiutina, V. V., Morozov, A. V., Boev, A. O., Aksyonov, D. A., Dejoie, C., ... & Abakumov, A. M. (2022). Chemistry, Local Molybdenum Clustering, and Electrochemistry in the Li2+ x Mo1–x O3 Solid Solutions. Inorganic Chemistry, 61(14), 5637-5652. https://doi.org/10.1021/acs.inorgchem.2c00420




2. Atomic-level Understanding of Interface Structure Evolution and Engineering Guidelines for Next Li-ion Solid State Batteries

We explored the correlation of interface structure with Li-ion transport across the interface and phase stability. We studied the effect of introducing barrier layers at the cathode interface to the Li-transport and phase stability. We also studied the Li dendrites growth at the Li-metal anode interface.

The work was a part of The Skoltech – MIT Joint Next Generation Program (NGP).



1) Morozov, A. V., Paik, H., Boev, A. O., Aksyonov, D. A., Lipovskikh, S. A., Stevenson, K. J., ... & Abakumov, A. M. (2022). Thermodynamics as a Driving Factor of LiCoO2 Grain Growth on Nanocrystalline Ta-LLZO Thin Films for All-Solid-State Batteries. ACS Applied Materials & Interfaces, 14(35), 39907-39916. https://doi.org/10.1021/acsami.2c07176




3. Search for new materials for gas electrodes of lithium- and sodium-oxygen current sources: predictive computer simulation and experimental testing

Using density functional theory we performed high-throughput screening of cathode material depending on their stability, band gap, surface energies and resistance towards oxidation and passivation and found out a row of potential compounds.

The project was funded by Russian Science Foundation Project No. 19-73-00321 https://www.rscf.ru/project/19-73-00321/


1) Boev, A. O., Fedotov, S. S., Stevenson, K. J., & Aksyonov, D. A. (2021). High-throughput computational screening of cathode materials for Li-O2 battery. Computational Materials Science, 197, 110592. https://doi.org/10.1016/j.commatsci.2021.110592