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<p>This study presents a comprehensive density functional theory (DFT) investigation of a novel two-dimensional (2D) pyridine–thiophene surface as a potential sensing material for hazardous gases, including CO<sub>2</sub>, PH<sub>3</sub>, SOCl<sub>2</sub>, and HCN. The adsorption behavior and sensing performance were systematically evaluated using B3LYP/6-311G(d, p) for geometry optimization and ωB97XD for accurate interaction energy calculations. Various analyses, including non-covalent interaction (NCI), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), electron density difference (EDD), frontier molecular orbital (FMO), and density of states (DOS), were employed to understand the interaction mechanisms. The results reveal that all gas molecules are physisorbed on the surface, dominated by weak van der Waals interactions, as confirmed by NCI and QTAIM analyses. Among the studied gases, SOCl₂ exhibits the strongest interaction energy (− 10.78&#xa0;kcal/mol), highest charge transfer (0.03082 e), and significant reduction in the HOMO–LUMO energy gap, indicating superior sensing performance. In contrast, HCN shows the weakest interaction and minimal electronic perturbation. Recovery time analysis further demonstrates rapid desorption and excellent reusability of the sensing material. Overall, the pyridine–thiophene surface shows promising selectivity, sensitivity, and fast recovery characteristics, making it a potential candidate for efficient gas sensing applications.</p>

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Theoretical sensing of CO2, PH3, SOCl2 and HCN via 2D surface of pyridine thiophene surface

  • 期刊论文

  • 发表日期：

    2026年7月22日

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  • Devansh Desai,
  • Manish R. Bhise,
  • D Neelima Patnaik,
  • Padala Ashok,
  • Nosheen Akhter,
  • Daljeet Singh Bawa,
  • Huma Ayub,
  • Naveen Nandal

摘要

This study presents a comprehensive density functional theory (DFT) investigation of a novel two-dimensional (2D) pyridine–thiophene surface as a potential sensing material for hazardous gases, including CO2, PH3, SOCl2, and HCN. The adsorption behavior and sensing performance were systematically evaluated using B3LYP/6-311G(d, p) for geometry optimization and ωB97XD for accurate interaction energy calculations. Various analyses, including non-covalent interaction (NCI), quantum theory of atoms in molecules (QTAIM), natural bond orbital (NBO), electron density difference (EDD), frontier molecular orbital (FMO), and density of states (DOS), were employed to understand the interaction mechanisms. The results reveal that all gas molecules are physisorbed on the surface, dominated by weak van der Waals interactions, as confirmed by NCI and QTAIM analyses. Among the studied gases, SOCl₂ exhibits the strongest interaction energy (− 10.78 kcal/mol), highest charge transfer (0.03082 e), and significant reduction in the HOMO–LUMO energy gap, indicating superior sensing performance. In contrast, HCN shows the weakest interaction and minimal electronic perturbation. Recovery time analysis further demonstrates rapid desorption and excellent reusability of the sensing material. Overall, the pyridine–thiophene surface shows promising selectivity, sensitivity, and fast recovery characteristics, making it a potential candidate for efficient gas sensing applications.