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.

Supplementary files

Article information

Article type
Paper
Submitted
01 May 2025
Accepted
25 Jun 2025
First published
26 Jun 2025

J. Mater. Chem. A, 2025, Accepted Manuscript

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

H. Tobita, K. Sakano, H. Imai, Y. Yamashita and Y. Oaki, J. Mater. Chem. A, 2025, Accepted Manuscript , DOI: 10.1039/D5TA03476K

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements