Exploring Organic Cathode Materials for Lithium-Ion Batteries through Fragment Bonding and Discharge Simulation

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.