Adsorption characteristics of dopamine by activated carbon: Experimental and theoretical approach

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dc.contributor.authorKhnifira, M.
dc.contributor.authorBoumya, W.
dc.contributor.authorAttarki, J.
dc.contributor.authorMahsoune, A.
dc.contributor.authorAbdennouri, M.
dc.contributor.authorSadiq, M.
dc.contributor.authorKaya, S.
dc.date.accessioned2024-10-26T17:51:39Z
dc.date.available2024-10-26T17:51:39Z
dc.date.issued2023
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractIn this work, we investigate the adsorption mechanism of dopamine (DP) drug using an activated carbon (AC) type through experimental and theoretical data. Experiment series were carried out at different initial values of solution pH, temperature, reaction time and initial drug concentration. The effect of protonation and deprotonation of DP molecule was also investigated. The equilibrium isotherm data were evaluated using the Dubinin-Radushkevich, Langmuir, Temkin and Freundlich models. Elovich, pseudo-first and pseudo-second order kinetic models were used to analyze kinetic data. Here we also used molecular dynamic (MD) simulation and DFT-based computational methods to reach information about the electronic properties of DP drug and its adsorption mechanism that have not been experimentally observed. Experimental results show that the Elovich kinetic model and Langmuir model best describe the adsorption phenomenon. In parallel, the experimental analysis revealed that the adsorption process is spontaneous and endothermic. Dopamine adsorption on AC occurs quickly and is pH and temperature-dependent. Frontier molecular orbital (FMO) energies for neutral, deprotonated and protonated forms of DP were determined and thoroughly explained. The basic medium significantly impacts DP drug adsorption behavior, which has the greatest adsorption energy when the pH is less than 12. It was found that DP adsorption occurs in a bidentate geometry by forming strong bonds between molecular oxygens and carbon atoms on the AC surface. Based on theoretical calculations interaction mechanisms of DP on the AC (001) surface were proposed. © 2023 Elsevier B.V.
dc.identifier.doi10.1016/j.molstruc.2023.134964
dc.identifier.issn0022-2860
dc.identifier.scopus2-s2.0-85149648578
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.molstruc.2023.134964
dc.identifier.urihttps://hdl.handle.net/20.500.12418/26365
dc.identifier.volume1278
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier B.V.
dc.relation.ispartofJournal of Molecular Structure
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectActivated carbon; Adsorption mechanism; DFT; Dopamine; MD modeling
dc.titleAdsorption characteristics of dopamine by activated carbon: Experimental and theoretical approach
dc.typeArticle

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