Ecofriendly carbon doping nanomaterials for a breakthrough in detecting and removing toxic gases (NO/NO ₂ /N ₂ O)

In this paper, the electronic, magnetic, and thermodynamic properties of NO, NO2, N2O adsorption by using C-doped boron nitride nanocage have been investigated using density functional theory. Based on nuclear quadrupole resonance (NQR) analysis, carbon-doped on B5N10 has shown the lowest fluctuation in electric potential and the highest negative atomic charge including 0.1190, 0.1844, and 0.1312 coulomb in NO→C–B4N10, NO2→C–B4N10, and N2O→C–B4N10, respectively. The C-doped complexes can be an appropriate option with the highest tendency for electron acceptance in the adsorption process. The reported results of nuclear magnetic resonance (NMR) spectroscopy have exhibited that atom doping of C on the B4N10 surface increases NO, NO2, N2O adsorption. The observed increase in the chemical shift anisotropy spans for N atoms, O(2) for NO/N2O adsorption and O(2)/O(18) for NO2 adsorption on the C–B4N10. Finally, Gibbs free energy alteration has shown that for a given number of nitrogen donor sites in NO, NO2, N2O, the stabilities of complexes owing to doping atom of C can be considered as: NO2→C–B4N10 > N2O→C–B4N10 > NO→C–B4N10. The procedure used in this research can be applied to the characterization of gaseous pollutants in any adsorption process.