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<p>The rechargeable magnesium ion batteries have opened up new possibilities for high-performance energy storage systems due to the fact that most existing battery systems have serious challenges such as passivation layers and dendrite growth. In this work, we have assessed the potential of a monolayer of C-silicyne, a two-dimensional hexagonal lattice, as an anode material for magnesium-ion (Mg- ion) batteries. We have thoroughly investigated its structural, electronic, and adsorption properties by employing density functional theory. The density of state and band structure calculations show that C-silicyne is metallic before and after the adsorption of Mg ions. Site A, which corresponds to the −C≡C− bond, is the most favourable site for Mg ion adsorption compared to other sites. The maximum storage capacity is found to be 949.44&#xa0;mAhg<sup><i>−</i>1</sup>, the diffusion energy barrier is ~ 0.80&#xa0;eV, and the working voltage is 0.21&#xa0;volts. These results highlight the potential of C-silicyne as a high-performing anode material for Mg-ion batteries.</p> Graphical Abstract <p></p>

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First-Principles Study of a 2-D C-Silicyne Monolayer for the Anode Material in Magnesium-Ion Batteries

  • 期刊论文

  • 发表日期：

    2025年9月6日

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  • Samuel Reji,
  • T. T. Anusha,
  • A. P. Mohamed Badar,
  • Jagdish Kumar

摘要

The rechargeable magnesium ion batteries have opened up new possibilities for high-performance energy storage systems due to the fact that most existing battery systems have serious challenges such as passivation layers and dendrite growth. In this work, we have assessed the potential of a monolayer of C-silicyne, a two-dimensional hexagonal lattice, as an anode material for magnesium-ion (Mg- ion) batteries. We have thoroughly investigated its structural, electronic, and adsorption properties by employing density functional theory. The density of state and band structure calculations show that C-silicyne is metallic before and after the adsorption of Mg ions. Site A, which corresponds to the −C≡C− bond, is the most favourable site for Mg ion adsorption compared to other sites. The maximum storage capacity is found to be 949.44 mAhg−1, the diffusion energy barrier is ~ 0.80 eV, and the working voltage is 0.21 volts. These results highlight the potential of C-silicyne as a high-performing anode material for Mg-ion batteries.

Graphical Abstract