Adsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies

Basit Öğe Kaydı
dc.authoridSadiq, M'hamed/0000-0001-7580-2153
dc.authoridBARKA, Noureddine/0000-0002-9201-2820
dc.authoridKhnifira, Malika/0000-0002-4834-6700
dc.authoridABDENNOURI, MOHAMED/0000-0002-0446-9450
dc.contributor.authorKhnifira, M.
dc.contributor.authorEl Hamidi, S.
dc.contributor.authorMahsoune, A.
dc.contributor.authorSadiq, M.
dc.contributor.authorSerdaroglu, G.
dc.contributor.authorKaya, S.
dc.contributor.authorQourzal, S.
dc.date.accessioned2024-10-26T18:07:28Z
dc.date.available2024-10-26T18:07:28Z
dc.date.issued2021
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThis study reports the statistical physics modeling of the methylene blue cationic dye (MBCD) adsorption in aqueous solution on TiO2 surface. In order to comprehend the adsorption performance, theoretical investigations were done to collect extensive information about the chemical and physical properties of the molecules using quantum chemical parameters (QCP). Also, molecular dynamic and quantum descriptors were applied to better understand the dye adsorption on different phases of TiO2 (i.e., bmokite and rutile). The molecular structures of MBCD acts as good electron donators to an empty d orbital of TiO2 due to the availability of electrons in both the lone pair on the N atoms and 't electrons of the aromatic rings. The reactivity of optimized molecular structures was confirmed by the quantum chemical descriptors. Modeling results showed that the adsorption was performed with a horizontal position of MBCD molecules on both surfaces. Overall, the TiO2 showed the highest adsorption energies for protonated MBCD (N36N35) (-886.533 kcal/mol (MBCD/rutile-TiO2)) > -626.428 kcal/mol (MBCD/brookite-TiO2)), which implies that these sites prompt the adsorption on both surfaces. The analysis of the adsorption energy values showed an exothermic chemisorption process, which could be governed by steric parameters according to the results obtained with the molecular dynamics modeling.
dc.identifier.doi10.1016/j.inoche.2021.108659
dc.identifier.issn1387-7003
dc.identifier.issn1879-0259
dc.identifier.scopus2-s2.0-85110577485
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.inoche.2021.108659
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29526
dc.identifier.volume129
dc.identifier.wosWOS:000663600000010
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofInorganic Chemistry Communications
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectMethylene blue
dc.subjectAdsorption
dc.subjectTiO2
dc.subjectQuantum chemical parameters
dc.subjectMolecular dynamic simulation
dc.titleAdsorption of methylene blue cationic dye onto brookite and rutile phases of titanium dioxide: Quantum chemical and molecular dynamic simulation studies
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu