Sensing ability of carbon nitride (C6N8) for the detection of carbon monoxide (CO) and carbon dioxide (CO2)

Carbon nitride (C6N8) is explored as an adsorption material for harmful industrial gases such as carbon monoxide (CO) and carbon dioxide (CO2). The complexation of CO and CO2 with C6N8 (analyte@C6N8) is deeply studied by the analyses of interaction energy (IE), frontier molecular orbital (FMO), non-covalent interactions (NCI), natural bond orbital (NBO), Bader’s quantum theory of atoms in molecules (QTAIM), density of state (DOS), reduced density gradient (RDG), and electron localization function (ELF). The results of interaction energy (−18.870 kJ/mol to −14.991 kJ/mol) showed the adsorption strength of CO and CO2 gases on the C6N8 surface. NCI and QTAIM investigations demonstrated that non-covalent interactions occurred in CO2 @C6N8 and CO@C6N8 complexes. The NCI and RDG analyses indicated surface interaction with CO and CO2 gases. The emergence of novel energy levels in the DOS spectrum highlighted the system's susceptibility to contaminants and the development of new excited states in the PDOS spectrum demonstrated the chemical reactivity of complexes. Moreover, the results of QNBO show that surface (C6N8) extracted a relatively greater amount of charge from CO (0.018 e−1) as compared to CO2 (0.006 e−1). At 300 K, the analyte@C6N8 complexes recovery time (4.06 ×10−10 s and 1.92 ×10−9 s) showed sensing behavior of surface for CO and CO2 gases. Our results suggested that the C6N8 surface is a superb option for CO and CO2 gases. [Display omitted] •Exploration of graphitic carbon nitride (g-C6N8) as an adsorption material for harmful industrial gases such as CO and CO2.•NCI and QTAIMS investigations demonstrated that non-covalent interactions occurred in CO2 @g-C6N8 and CO@g-C6N8 complexes.•3D isosurface indicated the presence of strong interactions between the analytes (CO and CO2) and g-C6N8.•Little recovery time of g-C6N8 at 300 K, suggesting that it as a sensing material for CO and CO2 gases.