Computational analysis of bare and alkali metal-encapsulated Al12N12 nanocages for enhanced removal of fluoroquinolone antibiotics from wastewater

Abstract

Antibiotics, particularly fluoroquinolones, and their residues pose significant risks to both aquatic and human life, underscoring the need for effective removal strategies. While nanomaterials show promise in addressing this issue, the theoretical understanding of their interactions with antibiotics has been limited. In this context, we conducted DFT calculations to explore the interactions between fluoroquinolone antibiotics and the Al12N12 nanocage, aiming to provide valuable data for future experimental investigations. In the present research, the adsorption behavior of fluoroquinolone (FQ) antibiotics including ciprofloxacin (C17H18FN3O3), gemifloxacin (C18H20FN5O4), levofloxacin (C18H20FN3O4), moxifloxacin (C21H24FN3O4), delafloxacin (C18H12ClF3N4O4) and ofloxacin (C18H20FN3O4) onto the surface of the bare and metal-encapsulated Al12N12 (Li-Al12N12 and Na-Al12N12) nanocages are studied using dispersion corrected density functional theory (DFT-D) calculations. The primary purpose is to explore the potential application of these nanomaterials for efficient fluoroquinolone removal. The results indicate that the encapsulation of Li or Na inside Al12N12 nanocage enhances the adsorption of the FQs. The desorption process is also investigated in acidic medium, revealing that Li-Al12N12 and Na-Al12N12 cages emerge as superior candidate than the bare Al12N12 nanocage for controlled FQs removal applications. The Li-Al12N12 and Na-Al12N12 are introduced as promising candidates for fluoroquinolone removal in aqueous medium. This study might provide an innovative perspective for future investigations in the field of the drug pollution removal using aluminum nitride-based nanomaterials.