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<p>This study systematically evaluates the potential of two-dimensional vanadium carbide (V<sub>3</sub>C<sub>3</sub>) as an anode material for lithium- and sodium-ion batteries using density functional theory. The material exhibits high theoretical storage capacities of 568 and 505&#xa0;mAh&#xa0;g<sup>−1</sup> for Li and Na, respectively, corresponding to the adsorption of two alkaline metal layers. Furthermore, it demonstrates exceptionally low diffusion barriers of 0.088&#xa0;eV for Li and 0.028&#xa0;eV for Na, suggesting ultra-fast ion transport and charge–discharge kinetics. The calculated average open-circuit voltages are suitable for anode operation, ranging from 0.35 to 0.58&#xa0;V for Li and 0.19 to 0.44&#xa0;V for Na. <i>Ab initio</i> molecular dynamics simulations confirm the structural and thermal stability of the V<sub>3</sub>C<sub>3</sub> slab under lithiation and sodiation. These outstanding properties establish 2D V<sub>3</sub>C<sub>3</sub> as a highly promising anode candidate for both LIBs and SIBs.</p> Graphical abstract <p></p>

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A comparative first-principles study of the lithiation and sodiation of the predicted two-dimensional V3C3 compound

  • 期刊论文

  • 发表日期：

    2025年12月23日

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  • Bo Xue,
  • Sylvain Pitié,
  • Qingfeng Zeng,
  • Shuyin Yu,
  • Gilles Frapper,
  • Kehe Su

摘要

This study systematically evaluates the potential of two-dimensional vanadium carbide (V3C3) as an anode material for lithium- and sodium-ion batteries using density functional theory. The material exhibits high theoretical storage capacities of 568 and 505 mAh g−1 for Li and Na, respectively, corresponding to the adsorption of two alkaline metal layers. Furthermore, it demonstrates exceptionally low diffusion barriers of 0.088 eV for Li and 0.028 eV for Na, suggesting ultra-fast ion transport and charge–discharge kinetics. The calculated average open-circuit voltages are suitable for anode operation, ranging from 0.35 to 0.58 V for Li and 0.19 to 0.44 V for Na. Ab initio molecular dynamics simulations confirm the structural and thermal stability of the V3C3 slab under lithiation and sodiation. These outstanding properties establish 2D V3C3 as a highly promising anode candidate for both LIBs and SIBs.

Graphical abstract