Abstract
In this work, the performance of Ni-doped spinel-type LiMn2O4 (doping concentration 6.25%) for Li-ion batteries is studied using first-principles calculations based on density functional theory. It is found that Ni substituted for Mn3+ is the most favored in thermodynamics. After Ni-doping, the unit cell volume is reduced (about 0.6%), while the Mn3+ adjacent to the dopant Ni is oxidized to Mn4+, thus reducing the probability of Jahn–Teller distortion and disproportionation reactions. For Ni-doped spinel-type LiMn2O4 (Li8Mn15NiO32), Li ions in the Mn environment are easier to extract, while Mn3+ is the first to be oxidized; the first delithiation voltage increases by ∼ 12.6% to 4.457 V.
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Acknowledgments
This work was supported by Teaching Reform Research Project in Colleges and Universities of Jiangxi Provincial Education Department (Grant Nos. JXJG-18-24-1, JXJG-16-24-1) and Education and Teaching Research Project of Jiangxi University of Technology (Grant No. JG1808).
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Liu, W., Xu, H., Zhou, Q. et al. The Performance of Ni-Doped Spinel-Type LiMn2O4 for Li-Ion Batteries: First-Principles Calculation. J. Electron. Mater. 49, 5523–5527 (2020). https://doi.org/10.1007/s11664-020-08298-1
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DOI: https://doi.org/10.1007/s11664-020-08298-1