Detection of nitro-aromatics using CN as an electrochemical sensor: a DFT approach.

Nitroaromatics impose severe health problems and threats to the environment. Therefore, the detection of such hazardous substances is essential to save the whole ecosystem. Herein, the CN sheet is used as an electrochemical sensor for the detection of 1,3-dinitrobenzene (1,3-DNB), trinitrotoluene (TNT), and picric acid (PA) using the PBE0/def2SVP level of theory as implemented in Gaussian 16. The highest interaction energy was observed for the picric acid@CN complex. The trend in interaction energies for the studied system is PA@CN >TNT@CN >1,3-DNB@CN. The studied systems were further analysed by qualitative and quantitative analyses to determine the interactions between the nitroaromatic analytes and the CN sheet. Electronic properties of all analytes@CN complexes have been examined by NBO, EDD, FMO and DOS analysis. QTAIM analysis depicts the stronger non-covalent interactions for the PA@CN which shows consistency with interaction energy and NCI analysis. Furthermore, NBO and FMO analyses show that the CN substrate exhibits high sensitivity and selectivity towards the picric acid compared to TNT and 1,3-DNB nitroaromatics. EDD and DOS analyses are in agreement with NBO and FMO analyses. Furthermore, the recovery time of the studied system has been computed to determine the efficiency of CN material as an electrochemical sensor. Overall, the results show that carbon nitride can be a good sensor for the detection of nitroaromatics.