Utility of Zn12O12 Nanocage for The Elimination of Ciprofloxacin From Drinking Water Using DFT Simulations

Abstract According to the biochemical theory, the development of pollutants like antibiotics is a worldwide issue since they foster antibiotic resistance. A detailed DFT analysis was carried out to examine the adsorption capabilities of the Zn 12 O 12 nanocage for ciprofloxacin (CIP). Five optimal structures of Zn 12 O 12 -CIP complexes, named CMP-1 to CMP-5. CMP-3 show best adsorption energy of 48.9929 kcal/mol, represent the best interaction without any structural deformation of the nanocage. The mechanism by which the interaction takes place is that CIP molecules are bound to Zn and O atoms of the nanocage by their F and O atoms respectively. FMO indicated that the bandgap of the entire range of Zn 12 O 12 CIP complexes on adsorption reduce to make the complexes more reactive and to verify the favorable adsorption characteristics. The NBO analysis revealed that the CMP-3 complex had the highest charge transfer of = 0.139e with the minimum bond distance of 1.92 Å and 1.25 Å respectively. The presence of covalent and weak electrostatic interaction between nanocage and CIP molecules was confirmed by QTAIM, NCI and RDG analysis. The thermodynamic assessment showed that adsorption of the process is spontaneous. The nanocage of Zn 12 O 12 is easily regenerated, makes the nanocage a potential application in the real world concerning the aspects of environmental remediation.