Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches
Date
2024-02
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier Ltd
Abstract
The adsorption mechanism of ciprofloxacin (CIP) and its ionic form were investigated using density functional theory (DFT) and molecular dynamics (MD), with the goal of forecasting their adsorption behavior in terms of gap energy, global reactivity descriptors, Fukui functions, adsorption energies, and density of state on the surface of zeolite 4A (001). Quantum chemical parameters related to the adsorption process were calculated, as well as the overall reactivity. According to DFT calculations, the zwetterionic form CIP± are the most stable and reactive and have a greater power of electron transfer compared to the other species. Under aqueous conditions, zeolite can adsorb ciprofloxacin (CIP) and its ionic forms, as revealed by molecular dynamics simulation. Ciprofloxacin in the zwitterionic form (CIP±) were more efficiently adsorbed to the surface of zeolite 4A (001) than the cationic (CIP+), anionic (CIP−), and neutral(CIP) forms; through the evaluation of adsorption energy, probability distribution, interaction, and density of state. The results also demonstrated that the compounds studied were adsorbed via the process of chemical bonding, which was confirmed by the negative values of the interaction energy. Furthermore, the negative adsorption energy values suggest a significant adsorption of all compounds, with electrostatic interactions (physisorption), diffusion into the pores, and n-π bonds (chemisorption) on the zeolite surface. The increase in adsorption energies and the proximity of the molecules studied to the zeolite surface indicate the predominance of chemisorption, and the adsorption of ciprofloxacin was found to be an exothermic and spontaneous process. Molecular dynamics (MD) modeling was in agreement with the DFT results
Description
This research was conducted in collaboration with staff of this university
Keywords
Adsorption mechanism, ciprofloxacin, zeolite, DFT, molecular dynamics, Department of Organic Chemistry
Citation
Djioko, F. H. K., Fotsop, C. G., Youbi, G. K., Nwanoenyi, S. C., Madu, C. A. & Oguzie, E. E. (2024). Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches. Applied Surface Science Advances, 19, 100542