First-principles computational insights into lithium battery cathode materials

Shu Zhao; Boya Wang; Zihe Zhang; Xu Zhang; Shiman He; Haijun Yu

doi:10.1007/s41918-021-00115-5

Electrochemical Energy Reviews ›› 2021, Vol. 5 ›› Issue (1) : 1 -31. DOI: 10.1007/s41918-021-00115-5

Review Article

First-principles computational insights into lithium battery cathode materials

Shu Zhao ¹^,²
, Boya Wang ¹^,²
, Zihe Zhang ¹^,²
, Xu Zhang ¹^,²
, Shiman He ¹^,²
, Haijun Yu ¹^,²^,^f

Author information +

¹Institute of Advanced Battery Materials and Devices, Faculty of Materials and Manufacturing, Beijing University of Technology, 100124, Beijing, China

²Key Laboratory of Advanced Functional Materials, Ministry of Education, Beijing University of Technology, 100124, Beijing, China

^f hj-yu@bjut.edu.cn

Shu Zhao

received her B.Sc. (applied chemistry, in 2009) at the Inner Mongolia University and Ph.D. (physical chemistry, in 2015) at the Chinese Academy of Sciences. In 2015, she began to work in the Tsinghua University with professor Jun Li as a post-doctoral fellow. Two years later, she joined the faculty at the Beijing University of Technology as a lecturer. Her main research interest is computational investigation and design of advanced materials for energy storage and conversion.

Boya Wang

is a Ph.D. candidate at the Beijing University of Technology under the supervision of Prof. Haijun Yu. His current research focuses on the lithium-ion batteries.

Zihe Zhang

received his Ph. D. in inorganic chemistry from the Nankai University. He is now a postdoctor under the supervision of Prof. Haijun Yu at the Beijing University of Technology. His research focuses on the first-principles computational study of electrode materials for lithium-ion batteries.

Xu Zhang

is an associate professor and doctoral supervisor of material science and engineering at the Beijing University of Technology. He received his Ph.D. in Physical Chemistry from the Institute of Chemistry, Chinese Academy of Sciences, in 2011. He then worked at the Tohoku University (Japan) and the Ulsan National Institute of Science and Technology (South Korea). His current research topics cover cathode materials for lithium-ion batteries, rechargeable aluminum batteries and key materials, and carbon-based materials for energy applications.

Shiman He

received his Ph. D. in inorganic chemistry from the Sun Yat-sen University. He is now a postdoctor under the supervision of Prof. Haijun Yu at the Beijing University of Technology. His research focuses on the rechargeable aluminum battery including electrodes and electrolytes designing and optimization.

Haijun Yu

is a full professor at the Beijing University of Technology since 2015. He received his Ph.D. degree in Metallurgy Engineering from the Northeastern University in 2007 and then worked at the General Research Institute for Nonferrous Metals (GRINM) of China as a senior engineer in 2007–2010. He then worked at the National Institute of Advanced Industrial Science and Technology (AIST), Japan, until 2015. His research interest includes advanced electrode materials and energy storage devices, such as lithium/sodium-ion batteries, solid-state batteries, and new secondary batteries.

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Abstract

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.

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Shu Zhao, Boya Wang, Zihe Zhang, Xu Zhang, Shiman He, Haijun Yu. First-principles computational insights into lithium battery cathode materials. Electrochemical Energy Reviews, 2021, 5(1): 1-31 DOI:10.1007/s41918-021-00115-5