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<p>Power grids function under increasingly demanding conditions, revealing the limitations of conventional transformer oils. These oils deteriorate over time due to electrical and thermal stress, producing dissolved gases like acetylene (C<sub>2</sub>H<sub>2</sub>), methane (CH<sub>4</sub>), and hydrogen (H<sub>2</sub>), which are early indicators of transformer faults. Efficient removal of these gases ensures transformers’ longevity and reliability. This study explores the gas adsorption potential of silicon-based fullerene (Si₆₀) modified with copper and chalcogen atoms (S, Se, Te) using theoretical calculations. The HOMO-LUMO energy gaps for Se-Si₅₉Cu and S-Si₅₉Cu systems demonstrate a comparable response when interacting with C<sub>2</sub>H<sub>2</sub> at 0.964&#xa0;eV, CH<sub>4</sub> at 0.974&#xa0;eV and 2.006&#xa0;eV, and H<sub>2</sub> at 0.962&#xa0;eV. While Te-Si₅₉Cu shows slightly reduced gaps with C<sub>2</sub>H<sub>2</sub> (0.946&#xa0;eV) and CH<sub>4</sub> (0.969&#xa0;eV). Adsorption energy results reveal stronger interactions with C<sub>2</sub>H<sub>2</sub> for all doped surfaces, particularly Te-Si<sub>59</sub>Cu (-0.279&#xa0;eV), compared to H<sub>2</sub> and CH<sub>4</sub>. These findings indicate weak chemisorption, with Te-doped surfaces demonstrating the highest adsorption strength—likely due to Te’s larger atomic radius and polarizability. Among the materials studied, Te-Si<sub>59</sub>Cu exhibits the most promising characteristics for gas sensing applications, particularly for detecting C<sub>2</sub>H<sub>2</sub>. Therefore, this study provides valuable insights for experimental and industrial researchers focused on improving transformer oil.</p>

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Adsorption characteristics of silicon-based fullerenes and functionalized derivatives: a DFT for dissolved gases in transformer oil

  • 期刊论文

  • 发表日期：

    2026年7月24日

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  • Kama G. Hosea,
  • Obinna C. Ngana,
  • Saika A. Alamin,
  • Okopi A. Paul,
  • Chineme Egbo,
  • Oluwasegun Y. Raji,
  • Seyi B. Adekoya

摘要

Power grids function under increasingly demanding conditions, revealing the limitations of conventional transformer oils. These oils deteriorate over time due to electrical and thermal stress, producing dissolved gases like acetylene (C2H2), methane (CH4), and hydrogen (H2), which are early indicators of transformer faults. Efficient removal of these gases ensures transformers’ longevity and reliability. This study explores the gas adsorption potential of silicon-based fullerene (Si₆₀) modified with copper and chalcogen atoms (S, Se, Te) using theoretical calculations. The HOMO-LUMO energy gaps for Se-Si₅₉Cu and S-Si₅₉Cu systems demonstrate a comparable response when interacting with C2H2 at 0.964 eV, CH4 at 0.974 eV and 2.006 eV, and H2 at 0.962 eV. While Te-Si₅₉Cu shows slightly reduced gaps with C2H2 (0.946 eV) and CH4 (0.969 eV). Adsorption energy results reveal stronger interactions with C2H2 for all doped surfaces, particularly Te-Si59Cu (-0.279 eV), compared to H2 and CH4. These findings indicate weak chemisorption, with Te-doped surfaces demonstrating the highest adsorption strength—likely due to Te’s larger atomic radius and polarizability. Among the materials studied, Te-Si59Cu exhibits the most promising characteristics for gas sensing applications, particularly for detecting C2H2. Therefore, this study provides valuable insights for experimental and industrial researchers focused on improving transformer oil.