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<p>Transformer oil degradation from partial electrical discharge produces toxic gases like acetylene (C<sub>2</sub>H<sub>2</sub>), ethylene (C<sub>2</sub>H<sub>4</sub>), hydrogen (H<sub>2</sub>), and carbon monoxide (CO), posing environmental hazards. Early detection is vital to prevent disasters. The study investigates the adsorption potential of a novel nickel-encapsulated germanium-doped porphyrin (Ni-Ge@PPR) for detecting these harmful gases. Using density functional theory (DFT) calculations with the TPSSh functional and 6-311 + + G(d, p) basis set, the adsorption energies ranged from 0.0951 to 3.6573&#xa0;eV, indicating weak to moderate physisorption. The NBO analysis revealed that the stability of the complexes followed the order: H<sub>2</sub> &gt; C<sub>2</sub>H<sub>2</sub> &gt; CO &gt; C<sub>2</sub>H<sub>4</sub>. The strongest interaction was observed in the H<sub>2</sub>-Ni-Ge@PPR complex, driven by a σ* to σ* charge transition. Energy gap analysis indicated that C<sub>2</sub>H<sub>2</sub>-Ni-Ge@PPR and H<sub>2</sub>-Ni-Ge@PPR were the most reactive, while C<sub>2</sub>H<sub>4</sub>-Ni-Ge@PPR and CO-Ni-Ge@PPR showed greater stability. Non-covalent forces dominated the gas-Ni-Ge@PPR interactions, making Ni-Ge@PPR a promising material for gas sensor applications.</p>

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Surface Tailoring of Porphyrin Via Nickel-Encapsulation and Germanium-Doping Towards the Detection of Decomposed Transformer Oil Pollutants (C2H2, C2H4, H2 and CO): A Computational Study

  • 期刊论文

  • 发表日期：

    2026年5月4日

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  • Idongesit J. Mbonu,
  • Godspower E. Eze,
  • Abosede A. Badeji,
  • Ededet A. Eno

摘要

Transformer oil degradation from partial electrical discharge produces toxic gases like acetylene (C2H2), ethylene (C2H4), hydrogen (H2), and carbon monoxide (CO), posing environmental hazards. Early detection is vital to prevent disasters. The study investigates the adsorption potential of a novel nickel-encapsulated germanium-doped porphyrin (Ni-Ge@PPR) for detecting these harmful gases. Using density functional theory (DFT) calculations with the TPSSh functional and 6-311 + + G(d, p) basis set, the adsorption energies ranged from 0.0951 to 3.6573 eV, indicating weak to moderate physisorption. The NBO analysis revealed that the stability of the complexes followed the order: H2 > C2H2 > CO > C2H4. The strongest interaction was observed in the H2-Ni-Ge@PPR complex, driven by a σ* to σ* charge transition. Energy gap analysis indicated that C2H2-Ni-Ge@PPR and H2-Ni-Ge@PPR were the most reactive, while C2H4-Ni-Ge@PPR and CO-Ni-Ge@PPR showed greater stability. Non-covalent forces dominated the gas-Ni-Ge@PPR interactions, making Ni-Ge@PPR a promising material for gas sensor applications.