Energy Storage Science and Technology ›› 2023, Vol. 12 ›› Issue (7): 2059-2078.doi: 10.19799/j.cnki.2095-4239.2023.0462

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A review of numerical models for composite lithium metal anodes

Lingxuan LI1,2,3(), Zixuan WANG1,2,3, Chenzi ZHAO3(), Rui ZHANG4, Yang LU3, Jiaqi HUANG1,2, Aibing CHEN5, Qiang ZHANG3   

  1. 1.School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China
    2.Advanced Research Institute of Multidisciplinary Science, Beijing Institute of Technology, Beijing 100081, China
    3.Beijing Key Laboratory of Green Chemical Reaction Engineering and Technology, Department of Chemical Engineering, Tsinghua University, Beijing 100084, China
    4.Beijing Huairou Laboratory, Beijing 101400, China
    5.College of Chemical and Pharmaceutical Engineering, Hebei University of Science and Technology, Shijiazhuang 050018, Hebei, China
  • Received:2023-07-03 Revised:2023-07-08 Online:2023-07-05 Published:2023-07-25
  • Contact: Chenzi ZHAO E-mail:lingxuan2000@bit.edu.cn;zcz@mail.tsinghua.edu.cn

Abstract:

Lithium metal has extremely high specific capacity and very low redox electrode potential, which is one of the key energy materials in the field of secondary batteries. However, the metal lithium anode faces challenges such as volume expansion and uneven lithium deposition. Introducing a three-dimensional framework into the lithium metal anode to construct a composite lithium anode is an effective method to mitigate volume expansion and regulate lithium deposition. However, the composition and structure of composite lithium anode are very complex, the influencing factors of electrochemical reactions are strongly coupled with each other. With the advancements of physical and chemical models and significant improvements in computational capabilities, numerical modeling analysis has become a valuable tool to investigate the physical chemistry principles within composite lithium anodes. Firstly, the main process mechanisms of composite lithium metal anode and the development process of physicochemical models are summarized. Then quantitative models of the electrochemical mass transfer processes are introduced, including surface electric fields and ion fields in the composite lithium anode. And the progresses made in analyzing and controlling the dynamic evolution of lithium deposition morphology using phase field models or finite element models are overviewed. Finally, the structural stability of the composite lithium metal anode during the cycling process is analyzed from the perspective of the mechano-electrochemistry. These quantitative modeling efforts reveal the electrochemical principles of lithium anodes and drive the efficient screening and optimization design of composite lithium anodes.

Key words: lithium metal batteries, composite lithium metal anodes, theoretical simulation, mass transfer, morphology evolution

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