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<p>On the route towards low price and high energy density of lithium-ion batteries, the high price and low capacity of state-of-the-art cathode materials remains a limiting factor. Ni-rich cathode materials with layered structures are considered to be the most promising cathode materials for lithium-ion batteries, due to their low cost and high capacity. Unfortunately, the Ni-rich cathode materials undergo irreversible phase transition and oxygen evolution at high voltages. In order to overcome these issues, doping is considered an effective strategy. In this study, the effect of Mg doping at different sites (Li-, Ni- and Li/Ni dual sites) of the LiNiO<sub>2</sub> structure on the geometric structure and electrochemical properties was investigated using first-principles calculations. The findings show that Mg doping on Li/Ni dual sites can improve the electronic conductivity, provide a high and smooth intercalation potential, and suppress anisotropic changes of the lattice and cation disordering in the Ni-rich cathode. Unfortunately, Mg doping will promote oxygen evolution. This work provides new insight into the role of dopant Mg in Ni-rich cathode, and is conducive to improving the electrochemical performance of Ni-rich cathode.</p>

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The insights into the effect of Mg doping on the LiNiO2 cathode with Li/Ni dual sites

  • 期刊论文

  • 发表日期：

    2025年4月16日

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  • Yongzhong Chen,
  • Chunhua Shu,
  • Lingling Fang,
  • Wei Hu,
  • Kerong He

摘要

On the route towards low price and high energy density of lithium-ion batteries, the high price and low capacity of state-of-the-art cathode materials remains a limiting factor. Ni-rich cathode materials with layered structures are considered to be the most promising cathode materials for lithium-ion batteries, due to their low cost and high capacity. Unfortunately, the Ni-rich cathode materials undergo irreversible phase transition and oxygen evolution at high voltages. In order to overcome these issues, doping is considered an effective strategy. In this study, the effect of Mg doping at different sites (Li-, Ni- and Li/Ni dual sites) of the LiNiO2 structure on the geometric structure and electrochemical properties was investigated using first-principles calculations. The findings show that Mg doping on Li/Ni dual sites can improve the electronic conductivity, provide a high and smooth intercalation potential, and suppress anisotropic changes of the lattice and cation disordering in the Ni-rich cathode. Unfortunately, Mg doping will promote oxygen evolution. This work provides new insight into the role of dopant Mg in Ni-rich cathode, and is conducive to improving the electrochemical performance of Ni-rich cathode.