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<p>To address the intrinsic limitations of pristine LiNi<sub>0.5</sub>Mn<sub>1.5</sub>O<sub>4</sub> (LNMO), this study explores Ti<sup>4+</sup>/F<sup><b>−</b></sup>co-doping via a one-step solid-state synthesis as a strategy to enhance its electrochemical performance. Structural and morphological analyses, reveal that co-doping effectively enlarges lattice parameters while reduces particle size. Electrochemically, the co-doped LNMO delivers an initial discharge capacity of 140.4 mAh g<sup>− 1</sup> at 0.2&#xa0;C at room temperature, with 90.9% capacity retention after 100 cycles, which is markedly higher than the pristine LNMO (82%). Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) indicate suppressed polarization and accelerated Li<sup>+</sup> diffusion. Furthermore, density functional theory calculations indicate that narrows the indirect band gap and lowers Li<sup>+</sup> diffusion barriers, thereby improving both electronic conductivity and ionic transport. These theoretical findings, coupled with systematic experimental characterizations and electrochemical performance, collectively substantiate that Ti<sup>4+</sup>/F<sup>−</sup> cation-anion co-doping—by virtue of its unique complementary synergistic effects—is a robust, viable, and superior strategy compared to single-doping approaches for addressing the intrinsic limitations of LNMO.</p>

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Synergistic Ti4+/F− co-doping in spinel LiNi0.5Mn1.5O4 cathode: enhancing high-voltage performance via dual ion-modulated effects and first-principles investigations

  • 期刊论文

  • 发表日期：

    2026年3月21日

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  • Cheng Qian,
  • Jinjiang Zhao,
  • Gongqin Yan,
  • Xiangyang Xu,
  • Chunbo Lan,
  • Xianghui Fu

摘要

To address the intrinsic limitations of pristine LiNi0.5Mn1.5O4 (LNMO), this study explores Ti4+/F−co-doping via a one-step solid-state synthesis as a strategy to enhance its electrochemical performance. Structural and morphological analyses, reveal that co-doping effectively enlarges lattice parameters while reduces particle size. Electrochemically, the co-doped LNMO delivers an initial discharge capacity of 140.4 mAh g− 1 at 0.2 C at room temperature, with 90.9% capacity retention after 100 cycles, which is markedly higher than the pristine LNMO (82%). Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) indicate suppressed polarization and accelerated Li+ diffusion. Furthermore, density functional theory calculations indicate that narrows the indirect band gap and lowers Li+ diffusion barriers, thereby improving both electronic conductivity and ionic transport. These theoretical findings, coupled with systematic experimental characterizations and electrochemical performance, collectively substantiate that Ti4+/F− cation-anion co-doping—by virtue of its unique complementary synergistic effects—is a robust, viable, and superior strategy compared to single-doping approaches for addressing the intrinsic limitations of LNMO.