Data-driven finding of organic anode active materials for lithium-ion battery from natural products of flower scent using capacity predictors

Abstract

Organic electrode-active materials are significant to develop metal-free high-performance energy storages without resource consumption. Accelerated exploration is required to find new compounds exhibiting the high performances in an infinite number of organic molecules. Exploration based on professional experience and intuition meets the limit. In the present work, potential compounds for organic anode active materials are efficiently found in natural products of flower scent. Potential 65 compounds with conjugated moieties are extracted from the original data by the initial screening. Prior to the experiments, eight compounds are selected as the candidate using the capacity predictor. Two compounds, 1,4-dichlorobenzene and 6-methyl-2-pyridinecarboxyaldehyde, actually exhibit the higher specific capacity 532 and 293 mA h g−1 with subtraction of the capacity originating from conductive carbon at the current density 100 mA g−1, respectively. The polymerizable structural analogues are found by the further exploration. The polymer of pyrrole-2-carboxyaldehye as an analogue exhibited 934 mA h g−1 at 100 mA g−1. A couple of new potential anode active materials are successfully found by the efficient exploration using the capacity predictor in natural products.