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<p>The efficacy of an Al<sub>8</sub>P<sub>8</sub> double nanoring as a sensor for sulfur hexafluoride (SF<sub>6</sub>) decomposition gases (H<sub>2</sub>S, HF, SO<sub>2</sub>, SO<sub>2</sub>F<sub>2</sub>, and SOF<sub>2</sub>) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from − 43.31 to − 63.92&#xa0;kJ mol<sup>− 1</sup> are reported, with H<sub>2</sub>S exhibiting the strongest adsorption. SO<sub>2</sub> adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34&#xa0;eV from 3.18&#xa0;eV, which suggests a substantial enhancement in electrical conductivity upon interaction. Non-covalent Interactions (NCI) analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al<sub>8</sub>P<sub>8</sub> double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO<sub>2</sub>, with potential applications in industrial gas leak detection and environmental safety monitoring.</p>

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Al8P8 double nanoring as a high-performance sensor for SF6 decomposed gases: A DFT-D4 study

  • 期刊论文

  • 发表日期：

    2025年5月21日

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  • Faizan Ullah,
  • Nur Hazimah Binti Zainal Arfan,
  • Khurshid Ayub,
  • Tariq Mahmood,
  • Nadeem S. Sheikh

摘要

The efficacy of an Al8P8 double nanoring as a sensor for sulfur hexafluoride (SF6) decomposition gases (H2S, HF, SO2, SO2F2, and SOF2) is investigated using density functional theory with the PBE0-D4 functional and def2-TZVP basis set. Additionally, highly accurate DLPNO-CCSD(T)/cc-pVTZ single-point energy calculations are employed to refine the interaction energies. Interaction energies ranging from − 43.31 to − 63.92 kJ mol− 1 are reported, with H2S exhibiting the strongest adsorption. SO2 adsorption induces the most significant change in the HOMO-LUMO gap, narrowing it to 1.34 eV from 3.18 eV, which suggests a substantial enhancement in electrical conductivity upon interaction. Non-covalent Interactions (NCI) analysis reveals a diverse range of interaction types, including hydrogen bonding and van der Waals interactions, contributing to the adsorption behavior. Rapid recovery times are observed, indicating the reusability of the sensor. The findings demonstrate that the Al8P8 double nanoring shows promise as a sensitive, selective, and reusable sensor, particularly for SO2, with potential applications in industrial gas leak detection and environmental safety monitoring.