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<p>The current inclusive innovation research utilizes dispersion-corrected DFT-D3 computations for examining Ca adhesion onto the pure SiC₂, assessing its suitability as an anodic nanomaterial for Ca-ion batteries (CIBs). Essential evaluations such as adhesion energies, density of states (DOS), open-circuit voltages (OCV), diffusion barriers and Bader charge analyses and demonstrate that SiC₂ is a promising candidate, exhibiting outstanding electrochemical properties, structural stableness, and favourable Ca atom diffusion behaviour. This enhanced interaction contributes to better capacity retention and cycling stableness via minimizing Ca desorption throughout cycling. Moreover, the computed OCV for calcium is around 0.93&#xa0;V, falling within a favorable range for anode applications. The lattice constants show a negligible variation (0.15%), showing that volume change is not affected noticeably by the Ca intercalation and deintercalation throughout the charging and discharging cycles. Boasting a 859 mAh/g capacity, SiC₂ offers an improved balance of stableness, rate performance, and energy efficiency over pure SiC₂, positioning it as a strong candidate for practical and durable use in CIBs.</p>

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Evaluation of graphene like SiC2 as an electrode material for Ca-ion batteries: A DFT study

  • 期刊论文

  • 发表日期：

    2026年1月13日

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  • Ali B. M. Ali,
  • Narinderjit Singh Sawaran Singh,
  • Subbulakshmi Ganesan,
  • V. Kavitha,
  • Laxmidhar Maharana,
  • Renu Sharma,
  • Akmal Abilkasimov,
  • Kamoliddin Ziyaev,
  • Mustafa Diab,
  • Amin El Saban,
  • P Jangir

摘要

The current inclusive innovation research utilizes dispersion-corrected DFT-D3 computations for examining Ca adhesion onto the pure SiC₂, assessing its suitability as an anodic nanomaterial for Ca-ion batteries (CIBs). Essential evaluations such as adhesion energies, density of states (DOS), open-circuit voltages (OCV), diffusion barriers and Bader charge analyses and demonstrate that SiC₂ is a promising candidate, exhibiting outstanding electrochemical properties, structural stableness, and favourable Ca atom diffusion behaviour. This enhanced interaction contributes to better capacity retention and cycling stableness via minimizing Ca desorption throughout cycling. Moreover, the computed OCV for calcium is around 0.93 V, falling within a favorable range for anode applications. The lattice constants show a negligible variation (0.15%), showing that volume change is not affected noticeably by the Ca intercalation and deintercalation throughout the charging and discharging cycles. Boasting a 859 mAh/g capacity, SiC₂ offers an improved balance of stableness, rate performance, and energy efficiency over pure SiC₂, positioning it as a strong candidate for practical and durable use in CIBs.