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<p>This study investigates the gas-sensing behavior of Cu- and CuO-decorated single-walled carbon nanotubes (SWCNTs) for detecting SF₆ decomposition products (SO<sub>2</sub> and SO₂F₂) using density functional theory (DFT) calculations. Adsorption energies, along with electronic and magnetic properties, were calculated and analyzed before and after gas adsorption from different orientations on the modified nanotube surfaces. The results reveal that SO₂ and SO₂F₂ adsorption on Cu-decorated SWCNTs induces notable changes in their electronic and magnetic characteristics. Specifically, the adsorption energies for SO₂ from the S and O sites are -1.67&#xa0;eV and -2.12&#xa0;eV, respectively, while for SO₂F₂ from the F and O sites they are -1.45&#xa0;eV and -0.76&#xa0;eV, respectively. These values indicate strong interactions consistent with chemisorption. In contrast, for CuO-decorated SWCNTs, the adsorption energies are -0.75&#xa0;eV (S site) and -0.80&#xa0;eV (O site) for SO₂ and -0.78&#xa0;eV (F site) and -0.79&#xa0;eV (O site) for SO₂F₂, suggesting weaker, physisorption-type interactions. Compared with pristine SWCNTs, these surface modifications substantially enhance the adsorption capabilities of the nanotubes, making them promising candidates for detecting SF₆ decomposition gases.</p>

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Cu and CuO modified SWCNTs as promising sensors for SF6 decomposition products: a DFT investigation

  • 期刊论文

  • 发表日期：

    2025年10月21日

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  • Elham Gholamrezai Kohan,
  • Hossein Mohammadi-Manesh,
  • Forough Kalantari Fotooh

摘要

This study investigates the gas-sensing behavior of Cu- and CuO-decorated single-walled carbon nanotubes (SWCNTs) for detecting SF₆ decomposition products (SO2 and SO₂F₂) using density functional theory (DFT) calculations. Adsorption energies, along with electronic and magnetic properties, were calculated and analyzed before and after gas adsorption from different orientations on the modified nanotube surfaces. The results reveal that SO₂ and SO₂F₂ adsorption on Cu-decorated SWCNTs induces notable changes in their electronic and magnetic characteristics. Specifically, the adsorption energies for SO₂ from the S and O sites are -1.67 eV and -2.12 eV, respectively, while for SO₂F₂ from the F and O sites they are -1.45 eV and -0.76 eV, respectively. These values indicate strong interactions consistent with chemisorption. In contrast, for CuO-decorated SWCNTs, the adsorption energies are -0.75 eV (S site) and -0.80 eV (O site) for SO₂ and -0.78 eV (F site) and -0.79 eV (O site) for SO₂F₂, suggesting weaker, physisorption-type interactions. Compared with pristine SWCNTs, these surface modifications substantially enhance the adsorption capabilities of the nanotubes, making them promising candidates for detecting SF₆ decomposition gases.