Unravelling the Potential of Silicon Carbide for Water Treatment: Insights on the Interactions of Fluoroquinolone Antibiotics

Antibiotics and their residues, particularly those belonging to the fluoroquinolone class, are harmful to aquatic and human life, making their removal essential. Although 2D materials are promising to address this problem, the theoretical understanding of their interactions with antibiotics has rarely evolved. Against this backdrop, ab initio calculations were performed to investigate the interactions of fluoroquinolone antibiotics on the monolayer silicon carbide (SiC). Antibiotics belonging to the fluoroquinolone class, namely ciprofloxacin, cinoxacin, levofloxacin, norfloxacin, and ofloxacin, were considered model antibiotics for the ab initio density functional theory-based calculations. To thoroughly grasp the adsorption interactions between fluoroquinolones and monolayer SiC, electrostatic potential maps, HOMO and LUMO distribution, their energies and density of states plots (DOS) were examined. Adsorption energy values demonstrated the thermodynamic feasibility of the adsorption process, based on which the mechanism of antibiotics adsorption on SiC was established. The study demonstrated that weak Van der Waals forces were responsible for the interactions between antibiotics and SiC. Quantum chemical computations based on vibrational frequencies, electrostatic potential maps, atomic charge distributions, DOS distributions, HOMO-LUMO and quantum descriptors showed that ofloxacin formed a stable cluster with SiC, indicating its favourable adsorption.

Automated summary

Ab initio calculations were performed to investigate the interactions of fluoroquinolone antibiotics on monolayer silicon carbide (SiC). The study demonstrated that weak Van der Waals forces were responsible for the interactions between antibiotics and SiC. Ofloxacin showed favorable adsorption with SiC.