Computational insights into the rational design of organic electrode materials for metal ion batteries

Abstract

Abstract Metal ion batteries (MIBs), represented by lithium ion batteries are important energy storage devices for storing renewable energy. Advanced development of MIBs depends on the exploration of efficient and sustainable electrode materials. Organic electrode materials (OEMs) with redox‐active moieties are low‐cost and eco‐friendly alternatives to conventional inorganic electrode materials for MIBs. Computational simulation plays an important role in understanding the energy storage mechanism of different active functional groups and boosting the discovery of new OEMs for high‐efficient MIBs. Here, we will review recent progress of OEMs and comprehensively survey factors that determine their electrochemical properties. Dependable computational methods to guide the design of OEMs are comprehensively discussed and machine learning is highlighted as an emerging method to reveal the underlying structure–performance relationship and facilitate screening of OEMs with high‐efficiency. Finally, we summarize the available molecular design strategies to effectively improve the redox activity and stability of OEMs, and discuss challenges and opportunities of theoretical calculations of OEMs for MIBs. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory Structure and Mechanism > Molecular Structures