Adsorptive removal of synthetic dye from its aqueous solution by using chitosan-bentonite composite: DFT and experimental studies

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dc.contributor.authorSenol, Zeynep Mine
dc.contributor.authorErtap, Huseyin
dc.contributor.authorFernine, Yasmine
dc.contributor.authorEl Messaoudi, Noureddine
dc.date.accessioned2024-10-26T18:09:50Z
dc.date.available2024-10-26T18:09:50Z
dc.date.issued2024
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis research investigates the adsorption efficiency of a chitosan-bentonite (Ch-B) composite in removing methyl orange (MO), a common textile dye, from aqueous solutions. The study integrates experimental and theoretical analyses, employing density functional theory (DFT) to gain insights into the molecular interactions between the composite material and MO molecules. The Ch-B composite was characterized using various techniques, including FT-IR spectroscopy, XRD, and SEM-EDX. The experimental results indicate that the Ch-B composite exhibits a high adsorption capacity for MO, with optimal conditions identified for efficient removal. The Langmuir model was found to best fit the experimental data and the adsorption capacity was 117 mg g-1. Adsorption thermodynamics showed that the adsorption process was spontaneous, feasible, and exothermic. DFT calculation results are correlated with experimental findings to confirm theoretical predictions and improve the overall understanding of the adsorption process. Electronic structure calculations reveal the nature of the interactions between the Ch-B composite and MO molecules, including hydrogen bonds and electrostatic forces.
dc.description.sponsorshipSivas Cumhuriyet University [2023-FM-07]; Kafkas University Projects Commission
dc.description.sponsorshipThe present study was partly supported by the Kafkas University Projects Commission (Project number: 2023-FM-07). The authors have declared no conflict of interest.
dc.identifier.doi10.1007/s00289-024-05323-9
dc.identifier.endpage12817
dc.identifier.issn0170-0839
dc.identifier.issn1436-2449
dc.identifier.issue14
dc.identifier.scopus2-s2.0-85193942460
dc.identifier.scopusqualityQ2
dc.identifier.startpage12795
dc.identifier.urihttps://doi.org/10.1007/s00289-024-05323-9
dc.identifier.urihttps://hdl.handle.net/20.500.12418/30285
dc.identifier.volume81
dc.identifier.wosWOS:001234588600001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofPolymer Bulletin
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectChitosan
dc.subjectBentonite
dc.subjectComposite beads
dc.subjectMO adsorption
dc.subjectDFT calculation
dc.subjectWastewater treatment
dc.titleAdsorptive removal of synthetic dye from its aqueous solution by using chitosan-bentonite composite: DFT and experimental studies
dc.typeArticle

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