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<p>In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed <i>k-</i>B<sub>2</sub>C<sub>3</sub>, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We investigated the thermodynamic stability, mechanical properties, electronic structure, and energy storage characteristics of <i>k-</i>B<sub>2</sub>C<sub>3</sub>. The results reveal that <i>k-</i>B<sub>2</sub>C<sub>3</sub> exhibits a density of states at the Fermi level of 0.18 states/eV, a Young’s modulus of <InlineEquation ID="IEq1"> <InlineMediaObject> <ImageObject Color="BlackWhite" FileRef="41598_2025_754_Article_IEq1.gif" Format="GIF" Height="14" Rendition="HTML" Resolution="72" Type="Linedraw" Width="122" /> </InlineMediaObject> <EquationSource Format="TEX">\(274.43\text{ GPa}\cdot \text{mm}\)</EquationSource> </InlineEquation>, and a Poisson’s ratio of 0.43, indicating excellent metallic conductivity and mechanical ductility, which are crucial for stability during charge/discharge cycles. Furthermore, the Li/Na diffusion barriers for <i>k-</i>B<sub>2</sub>C<sub>3</sub> are 0.55&#xa0;eV and 0.17&#xa0;eV, respectively, which are vital for efficient charge/discharge processes. Most notably, <i>k-</i>B<sub>2</sub>C<sub>3</sub> demonstrates a high theoretical storage capacity of 930 mAhg<sup>−1</sup> for both Li and Na, coupled with low open-circuit voltages (1.30–0.54&#xa0;V for Li and 1.17–0.34&#xa0;V for Na). These findings suggest that 2D <i>k-</i>B<sub>2</sub>C<sub>3</sub> is a promising candidate for use as an anode material in Li/Na-ion batteries and provides valuable insights for the development of advanced 2D electrode materials.</p>

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Novel two dimensional B2C3 monolayer as a high theoretical capacity anode material for Li or Na ion batteries

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  • 发表日期：

    2025年5月7日

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  • Xi Zhu,
  • Keyang Wu,
  • Beibei Ma,
  • Xiao Wang,
  • Detong Kong,
  • Yuan Wang

摘要

In this study, we utilized first-principles calculations to design a novel class of two-dimensional (2D) polycyclic materials composed of carbon and boron atoms, termed k-B2C3, which hold significant promise as high-capacity, fast-diffusing anode materials for Li/Na-ion batteries. We investigated the thermodynamic stability, mechanical properties, electronic structure, and energy storage characteristics of k-B2C3. The results reveal that k-B2C3 exhibits a density of states at the Fermi level of 0.18 states/eV, a Young’s modulus of \(274.43\text{ GPa}\cdot \text{mm}\) , and a Poisson’s ratio of 0.43, indicating excellent metallic conductivity and mechanical ductility, which are crucial for stability during charge/discharge cycles. Furthermore, the Li/Na diffusion barriers for k-B2C3 are 0.55 eV and 0.17 eV, respectively, which are vital for efficient charge/discharge processes. Most notably, k-B2C3 demonstrates a high theoretical storage capacity of 930 mAhg−1 for both Li and Na, coupled with low open-circuit voltages (1.30–0.54 V for Li and 1.17–0.34 V for Na). These findings suggest that 2D k-B2C3 is a promising candidate for use as an anode material in Li/Na-ion batteries and provides valuable insights for the development of advanced 2D electrode materials.