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<p>This study investigates sensing capabilities of C<sub>6</sub>N<sub>8</sub> (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl<sub>2</sub>) and thionyl chloride (SOCl<sub>2</sub>). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM), Partial Density of States (PDOS), and Non-Covalent Interaction (NCI) of the complexes COCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub> and SOCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub>. Our results of negative interaction energy indicated that phosgene and thionyl chloride were physiosorbed on the C<sub>6</sub>N<sub>8</sub> surface. The results of all analyses indicated that the complexes’ stability trend is SOCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub> &gt; COCl<sub>2</sub>@C<sub>6</sub>N<sub>8</sub>. The generation of new states in PDOS spectra indicates the interaction of the C<sub>6</sub>N<sub>8</sub> surface with analytes (COCl<sub>2</sub> and SOCl<sub>2</sub>). The recovery time of the complexes was calculated at 300&#xa0;K, which showed that C<sub>6</sub>N<sub>8</sub> is a reliable sensing material for phosgene and thionyl chloride. Overall, this study proves that the detection of phosgene and thionyl chloride gases on C<sub>6</sub>N<sub>8</sub> may be possible and appears to be a good nanosensor for phosgene and thionyl chloride gases in the future.</p> Graphical abstract <p></p>

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A DFT study of carbon nitride (C6N8) as a sensing potential for phosgene (COCl2) and thionyl chloride (SOCl2) gases

  • 期刊论文

  • 发表日期：

    2025年3月13日

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  • Hina Ahmed,
  • Hafsah Nadeem,
  • Shaimaa A. M. Abdelmohsen,
  • Haifa A. Alyousef,
  • Khurshid Ayub,
  • Javed Iqbal

摘要

This study investigates sensing capabilities of C6N8 (carbon nitride) for the detection of harmful gases, specifically phosgene (COCl2) and thionyl chloride (SOCl2). Utilizing quantum simulation techniques, we perform Density Functional Theory (DFT) to evaluate Frontier Molecular Orbitals (FMO), natural bond orbitals (NBO), Quantum Theory of Atoms in Molecules (QTAIM), Partial Density of States (PDOS), and Non-Covalent Interaction (NCI) of the complexes COCl2@C6N8 and SOCl2@C6N8. Our results of negative interaction energy indicated that phosgene and thionyl chloride were physiosorbed on the C6N8 surface. The results of all analyses indicated that the complexes’ stability trend is SOCl2@C6N8 > COCl2@C6N8. The generation of new states in PDOS spectra indicates the interaction of the C6N8 surface with analytes (COCl2 and SOCl2). The recovery time of the complexes was calculated at 300 K, which showed that C6N8 is a reliable sensing material for phosgene and thionyl chloride. Overall, this study proves that the detection of phosgene and thionyl chloride gases on C6N8 may be possible and appears to be a good nanosensor for phosgene and thionyl chloride gases in the future.

Graphical abstract