刊名：Electrochemical Energy Reviews，2022，5（1）：1-31.

题名：First-principles computational insights into lithium battery cathode materials

September 2021

作者：Shu Zhao, Boya Wang, Zihe Zhang, Xu Zhang, Shiman He, Haijun Yu

单位：Beijing University of Technology

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.

关键词：First-principles calculations ∙ Cathode materials ∙ Lithium-ion batteries ∙ Anionic redox ∙ Cationic redox

全文链接：https://link.springer.com/article/10.1007/s41918-021-00115-5