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<p>Based on their toxic nature, and their contribution to the depletion of the ozone layer, detection of the decomposition products of sulfur hexafluoride, SF<sub>6</sub> (H<sub>2</sub>S, HF, SiF<sub>4</sub>, SO<sub>2</sub>, and SOF<sub>2</sub>) becomes paramount to researchers and environmentalists, as these gases have proven to be life-threatening to humans. Herein, the potential of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C<sub>60</sub>) surface has been examined for the detection of gas pollutants within the framework of density functional theory (DFT) using the PBE0/GenECP/LanL2DZ/Def2-SVP level of theory. Both chemisorption and physisorption phenomena of adsorption were encountered, showing that the Cu-Pt@C<sub>60</sub> surface strongly adsorbed HF and SiF<sub>4</sub> gas pollutants. While comparing the weak adsorption group, H<sub>2</sub>S, SO<sub>2</sub>, and SOF<sub>2</sub> gas molecules will be best detected by Cu-Pt@C<sub>60</sub> surface. Also, HF-Cu-Pt@C<sub>60</sub> and SiF<sub>4</sub>-Cu-Pt@C<sub>60</sub> showcased higher FET values, indicating strong adsorption and stability. In all, greater conductivity is attributed to the labeled systems. Hence, the potential of Cu-Pt@C<sub>60</sub> surface as a stable and promising adsorbent material for HF and SiF<sub>4</sub> gas pollutants, and detector for H<sub>2</sub>S, SO<sub>2</sub>, and SOF<sub>2</sub> gas molecules was confirmed in this study.</p>

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Computational investigation of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) for the detection and adsorption of SF6 decomposition gases

  • 期刊论文

  • 发表日期：

    2025年9月10日

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  • Ismail O. Amodu,
  • Miracle N. Ogbogu,
  • Hewa Y. Abdullah,
  • Ifunanya Sylvia Ezenwobi,
  • Emmanuel Emmanuel,
  • Runde Musa

摘要

Based on their toxic nature, and their contribution to the depletion of the ozone layer, detection of the decomposition products of sulfur hexafluoride, SF6 (H2S, HF, SiF4, SO2, and SOF2) becomes paramount to researchers and environmentalists, as these gases have proven to be life-threatening to humans. Herein, the potential of platinum-encapsulated, copper-decorated fullerene (Cu-Pt@C60) surface has been examined for the detection of gas pollutants within the framework of density functional theory (DFT) using the PBE0/GenECP/LanL2DZ/Def2-SVP level of theory. Both chemisorption and physisorption phenomena of adsorption were encountered, showing that the Cu-Pt@C60 surface strongly adsorbed HF and SiF4 gas pollutants. While comparing the weak adsorption group, H2S, SO2, and SOF2 gas molecules will be best detected by Cu-Pt@C60 surface. Also, HF-Cu-Pt@C60 and SiF4-Cu-Pt@C60 showcased higher FET values, indicating strong adsorption and stability. In all, greater conductivity is attributed to the labeled systems. Hence, the potential of Cu-Pt@C60 surface as a stable and promising adsorbent material for HF and SiF4 gas pollutants, and detector for H2S, SO2, and SOF2 gas molecules was confirmed in this study.