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<p>We report density functional theory studies on novel, non-toxic, high-voltage, and high-energy density cathode materials based on LiMNbO<sub>4</sub> (M = Mn, Fe, Co, Ni) composition exhibiting minimal (&lt; 4%) volume strain, during redox process. It confirmed robust crystal structure sustaining volume changes during redox action. Electronic structure indicated band gap (E<sub>g</sub>) &lt; 2.0&#xa0;eV for LiMNbO<sub>4,</sub> comparable and/or less than E<sub>g</sub> range ~ 1.7–2.7&#xa0;eV or 3.8&#xa0;eV for respective commercial cathodes LiCoO<sub>2</sub>, LiFePO<sub>4</sub>. The estimated electrochemical voltage is V ~ 5.21, 4.62, 4.05, and 3.63&#xa0;V for M = Ni, Co, Mn, and Fe, respectively. The highest diffusion barrier of 0.439&#xa0;eV was achieved for LiMnNbO<sub>4</sub>. Among the four cathodes in LiMNbO<sub>4</sub>, LiNiNbO<sub>4</sub> exhibited the highest energy density of ~ 627 Wh/kg, the least volume strain ~ 1.9%, lower E<sub>g</sub> ~ 1.85&#xa0;eV, and bi-directional (along <i>a</i>- and <i>b</i>-axis) diffusion path for Li<sup>+</sup> ion migration.</p> Graphical abstract <p></p>

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High-energy density non-toxic cathodes based on LiMNbO4 (M = Ni, Co, Mn, Fe) composition for Li ion battery applications – density functional theory analysis

  • 期刊论文

  • 发表日期：

    2025年5月27日

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  • Shamik Chakrabarti,
  • A. K. Thakur

摘要

We report density functional theory studies on novel, non-toxic, high-voltage, and high-energy density cathode materials based on LiMNbO4 (M = Mn, Fe, Co, Ni) composition exhibiting minimal (< 4%) volume strain, during redox process. It confirmed robust crystal structure sustaining volume changes during redox action. Electronic structure indicated band gap (Eg) < 2.0 eV for LiMNbO4, comparable and/or less than Eg range ~ 1.7–2.7 eV or 3.8 eV for respective commercial cathodes LiCoO2, LiFePO4. The estimated electrochemical voltage is V ~ 5.21, 4.62, 4.05, and 3.63 V for M = Ni, Co, Mn, and Fe, respectively. The highest diffusion barrier of 0.439 eV was achieved for LiMnNbO4. Among the four cathodes in LiMNbO4, LiNiNbO4 exhibited the highest energy density of ~ 627 Wh/kg, the least volume strain ~ 1.9%, lower Eg ~ 1.85 eV, and bi-directional (along a- and b-axis) diffusion path for Li+ ion migration.

Graphical abstract