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From atomistic modeling to materials design: computation-driven material development in lithium-ion batteries

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Abstract

As an advanced energy storage system, lithium-ion batteries play an essential role in modern technologies. Despite their ubiquitous success, there is a great demand for continuous improvements of the battery performance, including higher energy density, lower safety risk, longer cycling life, and lower cost. Such performance improvement requires the design and development of novel electrode and electrolyte materials that exhibit desirable properties and satisfy strict requirements. Atomistic modeling can provide a unique perspective to fundamentally understand and rationally design battery materials. In this paper, we review a few recent successful examples of computation-driven discovery and design in electrode and electrolyte materials. Particularly, we highlight how atomistic modeling can reveal the underlying mechanisms, predict the important properties, and guide the design and engineering of electrode and electrolyte materials. We have a conclusion with a discussion of the unique capability of atomistic modeling in battery material development and provide a perspective on future challenges and directions for computation-driven battery material developments.

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Acknowledgements

X.L. and Y.Z. would like to acknowledge funding support from the Research Center for industries of the Future (RCIF) at Westlake University and the start-up fund from Westlake University. X.C. appreciates the support from the National Natural Science Foundation of China (22109086), Young Elite Scientists Sponsorship Program by CAST (2021QNRC001), and the Shuimu Tsinghua Scholar Program of Tsinghua University. Q.B. acknowledged the support from the National Natural Science Foundation of China (22109113) and the Natural Science Foundation of Shanxi Province (20210302124105).

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Authors and Affiliations

  1. Research Center for Industries of the Future and School of Engineering, Westlake University, Hangzhou, 310030, China

    Xiangrong Li & Yizhou Zhu

  2. Department of Chemical Engineering, Tsinghua University, Beijing, 100084, China

    Xiang Chen

  3. College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, 030024, China

    Qiang Bai

  4. Department of Materials Science and Engineering, University of Maryland, College Park, 20742, USA

    Yifei Mo

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  1. Xiangrong Li
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Li, X., Chen, X., Bai, Q. et al. From atomistic modeling to materials design: computation-driven material development in lithium-ion batteries. Sci. China Chem. 67, 276–290 (2024). https://doi.org/10.1007/s11426-022-1506-1

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