Computational Identification of a New Form of Li₂MnSiO₄ for Battery Applications

Abstract:

The reversibility of phase transformations in Li₂MnSiO₄ and related materials during charge/discharge of the material is an important factor to enable the practical application of the cathode materials. However, the stability of this material is still unattainable. Here we report the computational identification of a new form of Li₂MnSiO₄ as a stable candidate with acceptable characteristics. The stability could arise due to the presence of the three-dimensional structure of the inorganic framework. The presence of a structure with a compact unit cell forms the basis for high capacity. Surprisingly it was found to have a stable analogue occurring in nature – Na₂CaSiO₄ with the same structure. Using this information the possible routes of obtaining such material are presented. The prediction of such material has been not found in the literature previously. Of course the problems such as phase transformations upon delithiation may exist, and to check the data the experimental and computer studies needed.

• Periodical: Solid State Phenomena (Volume 263)
• Pages: 160-164
• DOI: https://doi.org/10.4028/www.scientific.net/SSP.263.160
• Online since: September 2017
• Authors: Maxim Yu. Arsentev*, Marina Kalinina, Petr Tikhonov, Anastasia Shmigel, Nadezhda Kovalko, Tatiana Egorova
• Keywords: Density Functional Theory (DFT), Electrode Materials, Li₂MnSiO₄, Lithium Batteries, Silicates

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