Sensing Potential of Carbon Nitride (C6N8) for the Detection of Hydrogen Sulfide (H2S) and Nitrogen Trichloride (NCl3): A DFT Approach

Carbon nitride (C ₆ N ₈ ) is a unique two-dimensional porous material with remarkable electronic and chemical properties. In this study, we explored the sensitivity and selectivity of the C ₆ N ₈ surface for detecting hydrogen sulfide (H ₂ S) and nitrogen trichloride (NCl ₃ ) gases via density functional theory (DFT) calculations. The interaction energy of complexes is -22.97 kJ/mol (H ₂ S@C ₆ N ₈ ) and -17.79 kJ/mol (NCl ₃ @C ₆ N ₈ ) with a noticeable difference in their bandgap (E _gap ) indicating the promising adsorption strength of the surface for the H ₂ S and NCl ₃ gases. The results of the quantum theory of atoms in molecule (QTAIM) analysis showed the presence of covalent and non-covalent interactions (NCIs) in the complexes. The partial density of state (PDOS) maps showed the energy states below the fermi level for H ₂ S and NCl ₃ , demonstrating the sensitivity of these harmful gases for C ₆ N ₈ . The complexes have a little recovery time (9.969 x 10 ^-9 s to 1.249 x 10 ^-9 s) at 300 K, suggesting that the C ₆ N ₈ surface can be used as a sensing material for H ₂ S and NCl ₃ analytes. Moreover, the results of the SAPT0 analysis (-28.025 to -23.052 kJ/mol) indicated the stabilization of H ₂ S@C ₆ N ₈ and NCl ₃ @C ₆ N ₈ complexes. This study will promote the use of the C ₆ N ₈ surface in sensing applications for detecting toxic gases, especially nitrogen trichloride and hydrogen sulfide.