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

Abstract

Organic electrode-active materials are important for the development of metal-free, high-performance energy storage devices without resource consumption. Further exploration at an accelerated pace is necessary to find new compounds that exhibit high performances in an infinite number of organic molecules. Exploration based on professional experience, research expertise and intuition has its limitations. In the present work, potential compounds for organic anode active materials are efficiently found in the natural products of flower scents. A total of 65 potential compounds with conjugated moieties are extracted from the original data by the initial screening. Prior to the experiments, eight compounds are selected as candidates using the capacity predictor. Two compounds, 1,4-dichlorobenzene and 6-methyl-2-pyridinecarboxyaldehyde, actually exhibit higher specific capacities of 532 and 293 mA h g⁻¹ with subtraction of the capacity originating from conductive carbon at the current density of 100 mA g⁻¹. Polymerizable structural analogues are found from further exploration. The polymer of pyrrole-2-carboxyaldehye as an analogue exhibits a specific capacity of 934 mA h g⁻¹ at 100 mA g⁻¹. Thus, a couple of new potential anode active materials have been successfully found by efficient exploration using the capacity predictor in natural products.