Electrochemical Energy Reviews ›› 2022, Vol. 5 ›› Issue (1): 1-31.doi: 10.1007/s41918-021-00115-5
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Shu Zhao1,2, Boya Wang1,2, Zihe Zhang1,2, Xu Zhang1,2, Shiman He1,2, Haijun Yu1,2
Shu Zhao1,2, Boya Wang1,2, Zihe Zhang1,2, Xu Zhang1,2, Shiman He1,2, Haijun Yu1,2
摘要: Lithium-ion batteries (LIBs) are considered to be indispensable in modern society. Major advances in LIBs depend on the development of new high-performance electrode materials, which requires a fundamental understanding of their properties. First-principles calculations have become a powerful technique in developing new electrode materials for high-energy-density LIBs in terms of predicting and interpreting the characteristics and behaviors of electrode materials, understanding the charge/discharge mechanisms at the atomic scale, delivering rational design strategies for electrode materials, etc. In this review, we present an overview of first-principles calculation methods and highlight their valuable role in contemporary research on LIB cathode materials. This overview focuses on three LIB cathode scenarios, which are divided by their cationic/anionic redox mechanisms. Then, representative examples of rational cathode design based on theoretical predictions are presented. Finally, we present a personal perspective on the current challenges and future directions of first-principles calculations in LIBs.