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Adsorptive removal of synthetic dye from its aqueous solution by using chitosan-bentonite composite: DFT and experimental studies       
Yazarlar
Zeynep Mine Şenol
Sivas Cumhuriyet Üniversitesi, Türkiye
Doç. Dr. Hüseyin ERTAP Doç. Dr. Hüseyin ERTAP
Kafkas Üniversitesi, Türkiye
Fernine Yasmine
Noureddine El Messaoudi
Özet
This 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.
Anahtar Kelimeler
Bentonite | Chitosan | Composite beads | DFT calculation | MO adsorption | Wastewater treatment
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı POLYMER BULLETIN
Dergi ISSN 0170-0839
Dergi Tarandığı Indeksler SCI-Expanded
Dergi Grubu Q2
Makale Dili Türkçe
Basım Tarihi 09-2024
Cilt No 81
Sayı 14
Sayfalar 12795 / 12817
Doi Numarası 10.1007/s00289-024-05323-9
Makale Linki http://dx.doi.org/10.1007/s00289-024-05323-9