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<p>The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO<sub>2</sub>. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45&#xa0;kcal/mol and − 129.94&#xa0;kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36&#xa0;eV) &gt; CFC11_cl_Ir@SiCNT (− 2.80&#xa0;eV) &gt; CFC11_cl_Rh@SiCNT (− 0.77&#xa0;eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63&#xa0;eV) &gt; CFC11_f_Ir@SiCNT (− 2.07&#xa0;eV) &gt; CFC11_f_Rh@SiCNT (− 1.42&#xa0;eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.</p>

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Computational exploration of the chemical impact of cobalt group transition metals (TM: Co, Rh, Ir) on surface-tailored silicon carbide nanotubes (TM@SiCNTs) for trichloromethane gas adsorption

  • 期刊论文

  • 发表日期：

    2025年1月13日

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  • Obinna C. Godfrey,
  • Yohanna J. Waliya,
  • Emmanuel K. Aidoo,
  • Opeyemi M. Oyebanji,
  • Musa Runde

摘要

The increasing use of chlorofluorocarbons (CFC) as refrigerants, propellants, and solvents has drawn attention due to their substantial contributions to the depletion of the ozone layer, deterioration of global warming, and the ever-growing threat of climate change, surpassing even the impact of CO2. This study investigated the application of Co-group transition metals (TM; Co, Rh, Ir) encapsulated within silicon carbide nanotubes (TM@SiCNTs) as potential adsorbents designed to detect and capture trichloromethane (CFC-11) pollutants using a dispersion-corrected density functional theory (DFT) computational approach at the B3LYP-D3(BJ)/def2svp level of theory. A phenomenon was evident in the calculated adsorption energy of the examined system, where the Co@SiCNT exhibited the highest level of adsorption strength. Specifically, the adsorption energies for CFC11_cl_Co@SiCNT and CFC11_f_Co@SiCNT were notably − 100.45 kcal/mol and − 129.94 kcal/mol, respectively. The order of adsorption energies in (eV) was observed as follows: CFC11_cl_Co@SiCNT (− 4.36 eV) > CFC11_cl_Ir@SiCNT (− 2.80 eV) > CFC11_cl_Rh@SiCNT (− 0.77 eV). On the other hand, the fluorine adsorption sites also exhibited the following energies CFC11_f_Co@SiCNT (− 5.63 eV) > CFC11_f_Ir@SiCNT (− 2.07 eV) > CFC11_f_Rh@SiCNT (− 1.42 eV). These trends highlight that the Co@SiCNT-modified surface is the best adsorbent for detecting and adsorbing CFC11. The CFC11_cl_Co@SiCNT CFC11_f_Co@SiCNT systems have the most significant charge transfer at the chlorine and fluorine adsorption sites, signifying a substantial transfer of charge between the adsorbent and the adsorbate. We anticipate that this research will provide valuable insights to experimental researchers, highlighting the promise of utilizing SiCNTs doped with Co@SiCNTs as a compelling choice for gas sensor detection applications.