高等学校化学学报 ›› 2023, Vol. 44 ›› Issue (5): 20220703.doi: 10.7503/cjcu20220703
• 综合评述 • 上一篇
富忠恒1, 陈翔1, 姚楠1, 余乐耕1, 沈馨1, 张睿2, 张强1()
收稿日期:
2022-11-07
出版日期:
2023-05-10
发布日期:
2023-01-04
通讯作者:
张强
E-mail:zhang-qiang@mails.tsinghua.edu.cn
基金资助:
FU Zhongheng1, CHEN Xiang1, YAO Nan1, YU Legeng1, SHEN Xin1, ZHANG Rui2, ZHANG Qiang1()
Received:
2022-11-07
Online:
2023-05-10
Published:
2023-01-04
Contact:
ZHANG Qiang
E-mail:zhang-qiang@mails.tsinghua.edu.cn
Supported by:
摘要:
全球环境问题推动了可充电锂电池技术的飞速发展. 与液态电解液相比, 固态电解质不易燃, 构筑所得固态电池的安全性能得以提升. 如果能够理解固态电解质中的离子输运行为, 就能精准调控固态电池锂的动力学稳定性和倍率性能. 随着计算机技术的快速发展, 原子尺度模拟技术成为理解材料离子输运的重要手段. 针对以上问题, 本综合评述首先汇总了固体材料中的常见扩散机制; 然后介绍了固态电解质中的锂离子输运机制, 着重讨论了影响固态电解质锂离子输运的重要因素(晶体结构、 电子结构、 外部因素及晶界); 最后对固态电解质锂离子输运机制研究进行了总结与展望.
中图分类号:
TrendMD:
富忠恒, 陈翔, 姚楠, 余乐耕, 沈馨, 张睿, 张强. 固态电解质锂离子输运机制研究进展. 高等学校化学学报, 2023, 44(5): 20220703.
FU Zhongheng, CHEN Xiang, YAO Nan, YU Legeng, SHEN Xin, ZHANG Rui, ZHANG Qiang. Research Advances in Transport Mechanism of Lithium Ions in Solid Electrolytes. Chem. J. Chinese Universities, 2023, 44(5): 20220703.
Fig.2 Schematic of single⁃ion migration and multi⁃ion concerted migration[44]The multi-ion concerted migrations exhibit lower energy barriers compared with the single-ion migrations, which are usually considered as a consequence of electrostatic repulsion between ions. Copyright 2017, Springer Nature.
Fig.4 Li⁃ion migration pathways and corresponding energy profiles in BCC(A), FCC(B), and HCP(C) sulfur lattices[69]The green/blue/orange and yellow balls denote Li and S atoms, respectively. The green and red polyhedra represent LiS4 tetrahedra and LiS6 octahedra, respectively. Copyright 2015, Springer Nature.
Fig.5 Structural analyses of common solid electrolytes with corner⁃sharing frameworks[73]Crystalline structures of common solid electrolytes with corner-sharing frameworks: (A) Li1+x Al x Ti2-x (PO4)3, (B) LiTa2PO8, (C) Li1+x Ta1-x Zr x SiO5. The tetrahedral(T) and octahedral(O) geometry of the lithium environment is described by continuous symmetry measure values. (D) The illustration of the face-sharing, edge-sharing, corner-sharing, and isolated connectivity of the framework. Copyright 2022, Springer Nature.
Fig.6 Schematic of machine⁃learning molecular dynamics simulations[82]The technological process is divided into four steps: initial AIMD sampling, descriptor construction, deep neural network training, and final machine-learning molecular dynamics production. Four types of Li sites in the solid electrolyte LGPS are shown as red, green, blue, and purple balls, respectively. Orange and blue triangles in the lattice denotes PS4 and GeS4 polyhedra, respectively. Copyright 2022, Elsevier.
Fig.7 Stability and diffusivity of interfaces between SEIs[104](A) The binding energy of the interfaces; (B) ionic conductivity; (C) carrier concentration of the interfaces and SEI bulks; (D) vacancy formation energy in LiF/Li2O interface. The lithium, oxygen, and fluorine atoms are marked as green, red, and orange, respectively. Copyright 2022, Wiley⁃VCH.
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