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<p>In this study, we investigate the structural, electronic, electrochemical, thermodynamic, and thermoelectric properties of LiNiO<sub>2</sub>, which crystallizes in a hexagonal structure with space group R-3m, using density functional theory (DFT) calculations. The results indicate a high theoretical specific capacity and an intercalation voltage suitable for application as a lithium-ion battery cathode. Electronic structure analysis reveals spin-dependent half-metallic behavior. The insertion of Li⁺ ions enhances the rigidity and cohesion of the lattice and increases both the Debye temperature and entropy, reflecting an increase in vibrational modes and improved thermal stability compared with pure NiO<sub>2</sub>. Thermoelectric properties provide additional insight into electronic transport. Overall, these results confirm the potential of LiNiO<sub>2</sub> as an efficient cathode material and offer a fresh perspective on optimizing nickel-rich cathodes, providing valuable guidance for the development of high-performance lithium-ion batteries.</p>

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Investigation of the electrochemical, structural, thermodynamic, and thermoelectric properties of LiNiO2 cathode material for Li-Ion batteries: an Ab initio calculations

  • 期刊论文

  • 发表日期：

    2026年3月7日

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  • A. Leknizi,
  • R. Masrour,
  • L. Xu

摘要

In this study, we investigate the structural, electronic, electrochemical, thermodynamic, and thermoelectric properties of LiNiO2, which crystallizes in a hexagonal structure with space group R-3m, using density functional theory (DFT) calculations. The results indicate a high theoretical specific capacity and an intercalation voltage suitable for application as a lithium-ion battery cathode. Electronic structure analysis reveals spin-dependent half-metallic behavior. The insertion of Li⁺ ions enhances the rigidity and cohesion of the lattice and increases both the Debye temperature and entropy, reflecting an increase in vibrational modes and improved thermal stability compared with pure NiO2. Thermoelectric properties provide additional insight into electronic transport. Overall, these results confirm the potential of LiNiO2 as an efficient cathode material and offer a fresh perspective on optimizing nickel-rich cathodes, providing valuable guidance for the development of high-performance lithium-ion batteries.