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Anion doping in LiCoO2 cathode materials for Li-ion batteries: a first-principles study

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Abstract

In this work, anion (F, Cl, and S)-doped LiCoO2 cathode materials were systematically investigated by using first-principles calculations. The results show that F doping can improve the electronic conductivity and stability. Cl doping is beneficial to improve the diffusion of Li-ions and electronic conductivity, but it is detrimental to the stability. S doping can enhance the diffusion of Li-ions and electronic conductivity. However, the intercalation potential of the anion-doped cathode decreases, as the density of states shifts towards the Fermi level. These results provide a theoretical basis for the study of anion-doped LiCoO2.

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Acknowledgements

This work was supported by the Project of the 14th Five-Year Plan for Educational Science in Jiangxi Province in 2021 (Grant No.21YB226) and the Scientific Research Fund of Jiangxi Provincial Education Department (Grant No. GJJ212018).

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Authors and Affiliations

  1. Jiangxi University of Technology, Nanchang, 330098, People’s Republic of China

    Bingyan Li, Wenhua Liu, Juxia Zhu, Qinghua Zhou & Lu Lv

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

    Huili Li

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

    Wei Hu

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  1. Bingyan Li
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  2. Wenhua Liu
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  3. Juxia Zhu
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  7. Wei Hu
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Correspondence to Wei Hu.

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Li, B., Liu, W., Zhu, J. et al. Anion doping in LiCoO2 cathode materials for Li-ion batteries: a first-principles study. J Solid State Electrochem 26, 2743–2748 (2022). https://doi.org/10.1007/s10008-022-05285-w

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