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

Şenol, Zeynep Mine; ERTAP, HÜSEYİN; Fernine, Yasmine; Messaoudi, Noureddine El

doi:10.1007/s00289-024-05323-9

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

Yazarlar (4)

Zeynep Mine Şenol Cumhuriyet Üniversitesi, Türkiye

Prof. Dr. Hüseyin ERTAP Kafkas Üniversitesi, Türkiye

Yasmine Fernine Université Sidi Mohamed Ben Abdellah, Fas

Noureddine El Messaoudi Université Ibn Zohr, Fas

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Polymer Bulletin (Q2)
Dergi ISSN	0170-0839 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	Türkçe	Basım Tarihi	08-2024
Cilt / Sayı / Sayfa	81 / 14 / 12795–12817	DOI	10.1007/s00289-024-05323-9
Makale Linki	http://dx.doi.org/10.1007/s00289-024-05323-9

Özet

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.

Anahtar Kelimeler

Atıf Sayıları
Web of Science	71
Scopus	78
Google Scholar	88

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

Dergi Adı	POLYMER BULLETIN
Yayıncı	Springer Verlag
Açık Erişim	Hayır
ISSN	0170-0839
E-ISSN	1436-2449
CiteScore	6,7
SJR	0,658
SNIP	0,952

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

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