[24a-E203-1~10] 23.1 Joint Session N "Informatics"

△ [24a-E203-5] Generation of New Molecular Structures by Fragment Bonding and Exploration of Organic Cathode Materials for Lithium-Ion Batteries

〇(B)Yu Homma¹, Hideyuki Ogawa², Hiroyuki Matsui¹ (1.ROEL, Yamagata Univ, 2.Showa Denko Materials Co., Ltd.)

Keywords:lithium-ion batteries, materials informatics

Lithium-ion batteries are characterized by their higher energy density and electromotive force than lead-acid and nickel-iron batteries, and are used as power for various devices from smartphones to electric vehicles. However, the cathode active material of lithium-ion batteries contains rare metals such as cobalt and nickel, which are expensive and rare. Therefore, as an alternative material, organic cathode active materials that are rare metal-free and have high weight energy density are being researched. In this study, we searched for new organic active materials by extracting molecular substructures (fragments) from the database, creating new molecular structures by combining them, and performing comprehensive theoretical calculations of their discharge characteristics.