ニュース《2024年》

【論文掲載】松井研究室 M2 本間友さん、松井弘之教授らのマテリアルズインフォマティクスによるリチウムイオン電池用有機活物質の大規模探索の論文がアメリカ化学会（Americal Chemical Society）の The Journal of Physical Chemistry C (IF: 3.7) に掲載されました。

2024/02/20

松井研究室 M2 本間友さん、松井弘之教授らのマテリアルズインフォマティクスによるリチウムイオン電池用有機活物質の大規模探索の論文がアメリカ化学会（Americal Chemical Society）の The Journal of Physical Chemistry C (IF: 3.7) に掲載されました。

Title: Exploring Organic Cathode Materials for Lithium-Ion Batteries through Fragment Bonding and Discharge Simulation
By Yu Homma, Hideyuki Ogawa, and Hiroyuki Matsui, J. Phys. Chem. C, https://doi.org/10.1021/acs.jpcc.3c06045

Abstract: Currently, lithium-ion batteries use minor metals, such as cobalt and nickel, in their cathodes and have resource, cost, and weight issues. The aim of this study is to efficiently search for high-energy-density organic cathode materials for lithium-ion batteries as alternatives to inorganic materials. New organic compounds were generated by combining two fragments that are substructures of known compounds, and their discharge curves were simulated by using high-throughput density functional theory (DFT) calculations. As a result, 460 new organic compounds were found to have theoretical energy densities higher than the average of the original fragments. This study provides a means for exploring organic materials composed of multiple fragments on a large scale.

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