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<p>Calcium-ion batteries (CIBs) are gaining attention as a viable substitute for lithium-ion batteries (LIBs) because of their enhanced safety characteristics and economical nature. This study employed density functional theory computations to examine suitability of boron-doped carbon sheets (BC<sub>x</sub>, where x equals 2) as a desirable anode material for CIBs. BC<sub>x</sub> material possesses a significantly porous configuration and exhibits a stronger propensity for Ca-ions to bond to its vacant sites. Parameters such as diffusion energy barrier (DEB), theoretical specific capacity (TSC), open-circuit voltage (OCV), and partial density of states have been computed and subsequently analyzed and discussed. Furthermore, the developed anode material exhibited complete saturation with seven Ca-ions distributed across various active sites. This observation suggests a substantial TSC of 1359 mAh g<sup>−1</sup> along with a minimal OCV of 0.39 V. Inclusion of a B<sub>2</sub>C<sub>4</sub> ring, which exhibited a DEB of 0.15 eV, significantly enhanced mobility of Ca-ions. Consequently, BC<sub>x</sub> emerges as a viable candidate for anode material in CIBs, offering advantages such as prolonged cycle life, rapid charge–discharge rates, and its favorable attributes of low OCV and DEB. Additionally, its theoretical specific capacity value remains high, further contributing to its suitability for CIB applications.</p>

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Unveiling a new type of boron-doped carbon sheets as an anode for Calcium-ion batteries

  • 期刊论文

  • 发表日期：

    2025年6月5日

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  • Maher Ali Rusho,
  • Abdulrahman T. Ahmed,
  • Prakash Kanjariya,
  • Suhas Ballal,
  • Abhayveer Singh,
  • S Supriya,
  • Subhashree Ray,
  • Muntadher Kadhum Sultan,
  • Hassan Abdulhadi Jasim,
  • Hamad M. Alkahtani

摘要

Calcium-ion batteries (CIBs) are gaining attention as a viable substitute for lithium-ion batteries (LIBs) because of their enhanced safety characteristics and economical nature. This study employed density functional theory computations to examine suitability of boron-doped carbon sheets (BCx, where x equals 2) as a desirable anode material for CIBs. BCx material possesses a significantly porous configuration and exhibits a stronger propensity for Ca-ions to bond to its vacant sites. Parameters such as diffusion energy barrier (DEB), theoretical specific capacity (TSC), open-circuit voltage (OCV), and partial density of states have been computed and subsequently analyzed and discussed. Furthermore, the developed anode material exhibited complete saturation with seven Ca-ions distributed across various active sites. This observation suggests a substantial TSC of 1359 mAh g−1 along with a minimal OCV of 0.39 V. Inclusion of a B2C4 ring, which exhibited a DEB of 0.15 eV, significantly enhanced mobility of Ca-ions. Consequently, BCx emerges as a viable candidate for anode material in CIBs, offering advantages such as prolonged cycle life, rapid charge–discharge rates, and its favorable attributes of low OCV and DEB. Additionally, its theoretical specific capacity value remains high, further contributing to its suitability for CIB applications.