Adsorption mechanisms investigation of methylene blue on the (001) zeolite 4A surface in aqueous medium by computational approach and molecular dynamics

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dc.authoridKhnifira, Malika/0000-0002-4834-6700
dc.authoridSadiq, M'hamed/0000-0001-7580-2153
dc.authoridABDENNOURI, MOHAMED/0000-0002-0446-9450
dc.authoridBARKA, Noureddine/0000-0002-9201-2820
dc.contributor.authorKhnifira, M.
dc.contributor.authorEl Hamidi, S.
dc.contributor.authorSadiq, M.
dc.contributor.authorSimsek, S.
dc.contributor.authorKaya, S.
dc.contributor.authorBarka, N.
dc.contributor.authorAbdennouri, M.
dc.date.accessioned2024-10-26T18:05:15Z
dc.date.available2024-10-26T18:05:15Z
dc.date.issued2022
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractThe cationic methylene blue (CMB) and its pmtonated forms have been studied by computational tools to predict their adsorption behavior on zeolite 4A. The interaction nature has been exhaustively studied in terms of energy gap (Delta E-g), global reactivity descriptors, Fukui functions, adsorption energy, density of states and natural bond orbital analysis. It was found that the protonated CMB (N36N35) molecule is less stable, more electmphilic and very reactive. The highest contribution to the lowering of the stabilization energy (E-2) for all systems was mainly due to the intramolecular charge transfer from the lone pair of the nitrogen atoms as a donor orbital to pi* as an acceptor orbital. DFT calculations revealed that N36 and N35 site of CMB was faced with a lower energy gap (Delta E-g) and chemical hardness (eta) as well as a higher electron accepting power compared to other sites. Monte Carlo molecular modeling simulation (MCMM) confirmed the predominant of electrostatic interactions and p-p electron coupling. The studied compounds prefer to have configurations that facilitate p-p interaction, which is evident from the parallel orientation of CMB with zeolite surface. The dynamic parameters show that the adsorption of methylene blue is exothermic and spontaneous chemisorption.
dc.identifier.doi10.1016/j.apsusc.2021.151381
dc.identifier.issn0169-4332
dc.identifier.issn1873-5584
dc.identifier.scopus2-s2.0-85116129828
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.apsusc.2021.151381
dc.identifier.urihttps://hdl.handle.net/20.500.12418/28874
dc.identifier.volume572
dc.identifier.wosWOS:000724218500002
dc.identifier.wosqualityQ1
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofApplied Surface Science
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAdsorption mechanisms
dc.subjectCationic dye
dc.subjectZeolite
dc.subjectMonte Carlo molecular modelling
dc.subjectQuantum chemical
dc.titleAdsorption mechanisms investigation of methylene blue on the (001) zeolite 4A surface in aqueous medium by computational approach and molecular dynamics
dc.typeArticle

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