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.