Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches
| dc.contributor.author | Djioko, Fredy Harcel Kamgang | |
| dc.contributor.author | Fotsop, Cyrille Ghislain, Youbi | |
| dc.contributor.author | Youbi, Georges Kamgang | |
| dc.contributor.author | Nwanonenyi, Simeon, Chukwudozie | |
| dc.contributor.author | Madu, Chinyere Ada | |
| dc.contributor.author | Oguzie, Emeka Emmanuel | |
| dc.date.accessioned | 2024-10-28T10:52:39Z | |
| dc.date.available | 2024-10-28T10:52:39Z | |
| dc.date.issued | 2024-02 | |
| dc.description | This research was conducted in collaboration with staff of this university | |
| dc.description.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 | |
| dc.description.sponsorship | The Second Africa Higher Education Centres of Excellence for Development Impact (ACE Impact) Project, funded by the World Bank- funded and designated P169064, IDA No. 6510-NG | |
| dc.identifier.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 | |
| dc.identifier.doi | https://doi.org/10.1016/j.apsadv.2023.100542 | |
| dc.identifier.issn | 2666-5239 | |
| dc.identifier.uri | https://www.sciencedirect.com/science/article/pii/S2666523923001769 | |
| dc.identifier.uri | https://repository.futo.edu.ng/handle/20.500.14562/1406 | |
| dc.language.iso | en | |
| dc.publisher | Elsevier Ltd | |
| dc.rights | Attribution-NonCommercial-ShareAlike 4.0 International | en |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-sa/4.0/ | |
| dc.subject | Adsorption mechanism | |
| dc.subject | ciprofloxacin | |
| dc.subject | zeolite | |
| dc.subject | DFT | |
| dc.subject | molecular dynamics | |
| dc.subject | Department of Organic Chemistry | |
| dc.title | Unraveling the sorption mechanisms of ciprofloxacin on the surface of zeolite 4A (001) in aqueous medium by DFT and MC approaches | |
| dc.type | Article |