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First-Principles Calculations of the Atomic Structure and Electronic Structure of F-Doped Li(Ni0.8Co0.1Mn0.1)O2 Cathode Material for Lithium-Ion Batteries

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Abstract

Improving the stability of Ni-rich cathode materials for lithium-ion batteries is crucial for improving their overall performance. Herein, the electrochemical performance of F-doped Li(Ni0.8Co0.1Mn0.1)O2 was investigated. Analysis of the calculations shows that F-doping contributes to electron transport, intercalation potential, and cycling stability, but it is detrimental to the diffusion of lithium ions. This theoretical research provides insight into the microscopic mechanism of F-doping to enhance the cycling stability of Ni-rich cathode materials and is a necessary supplement to experimental study.

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Acknowledgments

This work was supported by Teaching Reform Research Subject for the Institution of Higher Learning of Jiangxi Provincial Education Department (Grant JXJG-18-24-5)

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Authors and Affiliations

  1. Guangdong University of Science and Technology, Dongguan, 523083, People’s Republic of China

    Wenting Xiong

  2. Yuzhang Normal University, Nanchang, 330103, People’s Republic of China

    Wei Hu

  3. Jiangxi University of Chinese Medicine, Nanchang, 330004, People’s Republic of China

    Huili Li

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  1. Wenting Xiong
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  2. Wei Hu
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  3. Huili Li
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Correspondence to Wei Hu.

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Xiong, W., Hu, W. & Li, H. First-Principles Calculations of the Atomic Structure and Electronic Structure of F-Doped Li(Ni0.8Co0.1Mn0.1)O2 Cathode Material for Lithium-Ion Batteries. J. Electron. Mater. 51, 3944–3949 (2022). https://doi.org/10.1007/s11664-022-09653-0

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  • DOI: https://doi.org/10.1007/s11664-022-09653-0

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