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<p>Rechargeable calcium-ion batteries (CIBs) have attracted considerable attention because of ample supply of calcium and ability to achieve a high level of energy density. Nonetheless, development of CIBs faces challenges due to absence of suitable electrode materials. This research extensively examined viability of 2D monolayers of B<sub>3</sub>C<sub>3</sub> as potential anode materials for CIBs through DFT computations. Our initial investigations reveal that these monolayers exhibit both structural and mechanical features. The notably low adsorption energy is crucial to averting clustering, stabilize surface adsorption of calcium ions, and guaranteeing stability of CIBs. Peak value of theoretical specific capacity (TSC) reaches 1863&#xa0;mA h g<sup>− 1</sup> with a relatively modest average open-circuit voltage of 0.17&#xa0;V, which promotes the achievement of high energy density. Nevertheless, energy barriers have been somewhat elevated and aligned with numerous conventional materials employed as 2D negative electrodes. Projected light shading of B<sub>3</sub>C<sub>3</sub> was anticipated to unveil innovative anode materials for CIBs.</p>

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Evaluation of the application of boron-carbide B3C3 nanosheet material for intercalation ‎Ca-ion batteries: a computational study‎

  • 期刊论文

  • 发表日期：

    2025年11月28日

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  • Narinderjit Singh Sawaran Singh,
  • Ammar Yasir Ahmed,
  • Shoira Formanova,
  • Ahmed Aldulaimi,
  • Anmar Ghanim Taki,
  • Rafid Albadr Jihad,
  • Waam Mohammed Taher,
  • Shahad Muthana Qasim,
  • Mustafa Diab,
  • H. Amin El Sabban,
  • Ahmad Aziz Alahmadi

摘要

Rechargeable calcium-ion batteries (CIBs) have attracted considerable attention because of ample supply of calcium and ability to achieve a high level of energy density. Nonetheless, development of CIBs faces challenges due to absence of suitable electrode materials. This research extensively examined viability of 2D monolayers of B3C3 as potential anode materials for CIBs through DFT computations. Our initial investigations reveal that these monolayers exhibit both structural and mechanical features. The notably low adsorption energy is crucial to averting clustering, stabilize surface adsorption of calcium ions, and guaranteeing stability of CIBs. Peak value of theoretical specific capacity (TSC) reaches 1863 mA h g− 1 with a relatively modest average open-circuit voltage of 0.17 V, which promotes the achievement of high energy density. Nevertheless, energy barriers have been somewhat elevated and aligned with numerous conventional materials employed as 2D negative electrodes. Projected light shading of B3C3 was anticipated to unveil innovative anode materials for CIBs.