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A First-Principles Study on the Structure and Electronic Structure of Ti-Doped Spinel LiMn2O4 for Li-Ion Batteries

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Abstract

In this work, a systematic theoretical study on Ti-doped LiMn2O4 is performed to investigate their structure and electrochemical properties based on spin-polarized GGA + U calculations. The findings show that the dopant Ti exists in the form of a tetravalent valence cation in the doping system, which can stabilize the spinel framework, increase the volume of the unit cell, facilitate the diffusion of lithium ions and enhance intercalation voltage. This study gives an insight into the microscopic mechanism of Ti-doping to enhance the performance of LiMn2O4 as a cathode material and promotes the development of lithium-ion power batteries based on LiMn2O4.

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Acknowledgment

This work was supported by Teaching Research and Teaching Reform Project of Jiangxi University of Technology (JG1905).

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Authors and Affiliations

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

    Yaoyao Ma, Lu lv, Yuwen Dai, Qinghua Zhou & Jinming Cheng

  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. Yaoyao Ma
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  7. Wei Hu
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Correspondence to Wei Hu.

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Ma, Y., lv, L., Dai, Y. et al. A First-Principles Study on the Structure and Electronic Structure of Ti-Doped Spinel LiMn2O4 for Li-Ion Batteries. J. Electron. Mater. 51, 77–83 (2022). https://doi.org/10.1007/s11664-021-09293-w

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  • DOI: https://doi.org/10.1007/s11664-021-09293-w

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