Designing All-Solid-State Batteries by Theoretical Computation: A Review

Shu Zhang; Jun Ma; Shanmu Dong; Guanglei Cui

doi:10.1007/s41918-022-00143-9

Electrochemical Energy Reviews ›› 2023, Vol. 6 ›› Issue (1) DOI: 10.1007/s41918-022-00143-9

Review Article

Designing All-Solid-State Batteries by Theoretical Computation: A Review

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¹Qingdao Industrial Energy Storage Research Institute, Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences, 266101, Qingdao, Shandong, China

^d cuigl@qibebt.ac.cn

Shu Zhang

obtained a Ph.D. degree of condensed matter physics at the University of Chinese Academy of Sciences in 2015. Now she is an assistant professor at the Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences. Her research centers on solid-state lithium batteries and the application of theoretical simulation in chemistry and materials science.

Jun Ma

obtained her Ph.D. degree in condensed matter physics from the Institute of Physics, Chinese Academy of Sciences in 2014. Since 2014, she has worked at the Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences. Her recent research interests include high energy density cathode materials, full solid-state batteries, energy storage mechanisms, and interface issues in batteries.

Shanmu Dong

obtained his Ph.D. degree at the Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences in 2012. Now he is a professor at the institute. His research interests include highly efficient energy storage materials and the electrolyte system of metal batteries.

Guanglei Cui

obtained his Ph.D. degree from the Institute of Chemistry, Chinese Academy of Sciences in 2005 and then performed his postdoctoral research at the Max Planck Institute for Polymer Research before joining the Qingdao Institute of Bioenergy and Bioprocess Technology, Chinese Academy of Sciences in 2009. His research topics include sustainable and highly efficient energy storage materials, as well as all solid-state batteries. Web page: http://fsny.qibebt.ac.cn/en/.

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Abstract

All-solid-state batteries (ASSBs) with solid-state electrolytes and lithium-metal anodes have been regarded as a promising battery technology to alleviate range anxiety and address safety issues due to their high energy density and high safety. Understanding the fundamental physical and chemical science of ASSBs is of great importance to battery development. To confirm and supplement experimental study, theoretical computation provides a powerful approach to probe the thermodynamic and kinetic behavior of battery materials and their interfaces, resulting in the design of better batteries. In this review, we assess recent progress in the theoretical computations of solid electrolytes and the interfaces between the electrodes and electrolytes of ASSBs. We review the role of theoretical computation in studying the following: ion transport mechanisms, grain boundaries, phase stability, chemical and electrochemical stability, mechanical properties, design strategies and high-throughput screening of inorganic solid electrolytes, mechanical stability, space-charge layers, interface buffer layers and dendrite growth at electrode/electrolyte interfaces. Finally, we provide perspectives on the shortcomings, challenges and opportunities of theoretical computation in regard to ASSBs.

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Shu Zhang, Jun Ma, Shanmu Dong, Guanglei Cui. Designing All-Solid-State Batteries by Theoretical Computation: A Review. Electrochemical Energy Reviews, 2023, 6(1): DOI:10.1007/s41918-022-00143-9