The C₂N surface as a highly selective sensor for the detection of nitrogen iodide from a mixture of NX₃ (X = Cl, Br, I) explosives.

ABSTRACT: Explosives are quite toxic and destructive; therefore, it is necessary to not only detect them but also remove them. The adsorption behavior of NX₃ analytes (NCl₃, NBr₃ and NI₃) over the microporous C₂N surface was evaluated by DFT calculations. The nature of interactions between NX₃ and C₂N was characterized by adsorption energy, NCI, QTAIM, SAPT0, NBO, EDD and FMO analysis. The interaction energies of NX₃ with C₂N are in the range of -10.85 to -16.31 kcal mol^-1 and follow the order of NCl₃@C₂N > NBr₃@C₂N > NI₃@C₂N, respectively. The 3D isosurfaces and 2D-RGD graph of NCI analysis qualitatively confirmed the existen

SUBMITTER: Yar M 

PROVIDER: S-EPMC9056556 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature