What question did this study set out to answer?

This research aims to evaluate the efficacy of Zn12O12 nanocage in adsorbing ciprofloxacin from water, addressing antibiotic pollution.

June 15, 2026Open Access

Assessing Zn12O12 nanocage for the elimination of ciprofloxacin from drinking water using DFT simulations

QAQaisar AliAbdul Wali Khan University Mardan HKHamad KhanGovernment of Pakistan SKSalman KhanMohamed bin Zayed University of Artificial Intelligence

Key Points

This research aims to evaluate the efficacy of Zn12O12 nanocage in adsorbing ciprofloxacin from water, addressing antibiotic pollution.
Conducted DFT simulations to analyze adsorption properties of Zn12O12 nanocage for ciprofloxacin.
Identified five optimal Zn12O12–CIP complex structures (CMP-1 to CMP-5) through structural optimization.
Performed NBO, QTAIM, NCI, and RDG analyses to assess interactions and thermodynamics of adsorption.
CMP-3 exhibited the highest adsorption energy (E ads = 48.99 kcal/mol) with no structural deformation of the nanocage.
Charge transfer of CMP-3 complex was found to be 0.139 e, with bond distances of 1.92 Å and 1.25 Å between atoms.
Thermodynamic analysis confirmed spontaneous adsorption, with limited desorption and low regeneration potential of the nanocage.

Abstract

According to the biochemical theory, the presence of pollutants such as 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 were identified, designated as CMP-1, CMP-2, CMP-3, CMP-4, and CMP-5. CMP-3 shows the most favorable adsorption with E ads values of 48.99 kcal/mol, representing the strongest interaction without any structural deformation of the nanocage. The interaction occurs through the bonding of the F and O atoms of CIP with the Zn and O atoms of the nanocage, respectively. FMO indicated a reduction in the bandgap for the Zn 12 O 12 -CIP complexes, making the complexes more reactive and suggesting the favorable adsorption characteristics of the nanocage for the drug. The NBO analysis revealed that the CMP-3 complex had the highest charge transfer of 0.139 e with the bond distances of 1.92 Å and 1.25 Å, respectively. The presence of covalent and weak electrostatic interactions between the nanocage and CIP molecules was confirmed by QTAIM, NCI, and RDG analyses. The thermodynamic assessment showed that the adsorption process is spontaneous. The extremely high adsorption energy values limit the complete desorption process and reduce the regeneration ability of the Zn 12 O 12 nanocage. Overall, the nanocage has proven theoretically to be a potential candidate for environmental remediation applications.

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