B12N12 nanocages with homonuclear bonds as a promising material in the removal/degradation of the insecticide imidacloprid

Abstract The isomers of B12N12 nanocage with eighteen (Hn18) and sixteen (Hn16) homonuclear bonds have been proposed to capture/degrade the insecticide imidacloprid (Im). Calculations based on Density Functional Theory (DFT) were performed to analyze the interactions and electronic properties of the B12N12-Im, Hn18-Im, and Hn16-Im systems at HSEh1PBE/6-311G(d,p) level of theory. The large values of adsorption energy for the whole systems indicate that the interaction is mediated by chemisorption; therefore, these could be efficient to capture this insecticide. The latter effect leads to high geometrical modification for the Hn18-Im and Hn16-Im models due to one oxygen migrates from the nitroimine group of the imidacloprid, suggesting a new way to degrade the imidacloprid through the formation of radical species. On the other hand, the quantum parameters such as the electron affinity, ǀHOMO-LUMOǀ gap energy, and work function their values decrease in both gas and water phases, compared to systems unsaturated. Interestingly, these nanocages have great adsorption capacity even with five imidacloprid molecules attached to pristine cases, the interaction energy remains in the interval of chemisorption. Moreover, their high polarity indicates excellent solubility, property very convenient for the removal of this insecticide.