Abstract
The adsorption behavior of fluoroquinolone (FQ) antibiotics, including ciprofloxacin (C17H18FN3O3), levofloxacin (C18H20FN3O4), moxifloxacin (C21H24FN3O4), delafloxacin (C18H12ClF3N4O4) and ofloxacin (C18H20FN3O4) onto the surface of pristine and M-encapsulated B12N12 (M = Li, Na and K) nanocages are studied using dispersion corrected density functional theory (DFTD) calculations. The potential use of these nanomaterials for effective removal of FQ was systematically investigated in this study. Metal-encapsulated cages exhibit higher adsorption energies, making them favorable candidates for the removal of FQs from water. Results reveal that the desorption mechanism facilitated the efficient release of FQ from Li-B12N12 and Na-B12N12 nanocages in acidic medium. The outcomes provide a novel insight for future research on the adsorption mechanisms of pharmaceuticals on boron nitride-based nanomaterials.
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