Electrochemical Energy Reviews ›› 2022, Vol. 5 ›› Issue (1): 1-31.doi: 10.1007/s41918-021-00115-5

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First-principles computational insights into lithium battery cathode materials

Shu Zhao1,2, Boya Wang1,2, Zihe Zhang1,2, Xu Zhang1,2, Shiman He1,2, Haijun Yu1,2   

  1. 1. Institute of Advanced Battery Materials and Devices, Faculty of Materials and Manufacturing, Beijing University of Technology, Beijing, 100124, China;
    2. Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing University of Technology, Beijing, 100124, China
  • Received:2021-02-23 Revised:2021-04-14 Online:2022-03-20 Published:2022-03-14
  • Contact: Haijun Yu,E-mail:hj-yu@bjut.edu.cn E-mail:hj-yu@bjut.edu.cn
  • Supported by:
    This work was financially supported by the Beijing Natural Science Foundation (JQ19003, KZ202010005007 KZ201910005002) and the National Natural Science Foundation of China (U19A2018, 21875007, 51802009 and 22075007).

Abstract: First-principles calculations|Cathode materials|Lithium-ion batteries|Anionic redox|Cationic redox