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

Carbon nitride (C6N8) is a unique 2-D porous material with remarkable electronic and chemical properties. In this study, we explored the sensitivity and selectivity of the C6N8 surface for detecting hydrogen sulfide (H2S) and nitrogen trichloride (NCl3) gases via density functional theory (DFT) calculations. The interaction energy of complexes is -22.97 kJ/mol (H2S at C6N8) and -17.79 kJ/mol (NCl3 at C6N8) with a noticeable difference in their bandgap (Egap) indicating the promising adsorption strength of the surface for the H2S and NCl3 gases. The results of the quantum theory of atoms in molecule (QTAIM) analysis showed the presence of covalent and noncovalent interactions (NCIs) in the complexes. The partial density of state (PDOS) maps showed the energy states below the fermi level for H2S and NCl3, demonstrating the sensitivity of these harmful gases for C6N8. The complexes have a little recovery time (9.969 × 10-9 s 1.249 × 10-9 s) at 300 K, suggesting that the C6N8 surface can be used as a sensing material for H2 S and NCl3 analytes. Moreover, the results of the symmetry adapted perturbation theory (SAPT0) analysis (from -28.025 to -23.052 kJ/mol) indicated the stabilization of H2S at C6N8 and NCl3 at C6N8 complexes. This study will promote the use of the C6N8 surface in sensing applications for detecting toxic gases, especially NCl3 and H2S.