Detection of nitro-aromatics using C₅N₂ as an electrochemical sensor: a DFT approach.

ABSTRACT: 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 C₅N₂ 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@C₅N₂ complex. The trend in interaction energies for the studied system is PA@C₅N₂ >TNT@C₅N₂ >1,3-DNB@C₅N₂. The studied systems were further analysed by qualitative and quantitative analyses to determine the interactions between

SUBMITTER: Nabeela 

PROVIDER: S-EPMC11417677 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature