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dc.contributor.authorMounra, Emma
dc.contributor.authorMalloum, Alhadji
dc.contributor.authorFifen, Jean Jules
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2024-01-08T14:35:11Z
dc.date.available2024-01-08T14:35:11Z
dc.date.issued2023-11-18
dc.description.abstractThe search for highly efficient adsorbent materials remains a significant requirement in the field of adsorption for wastewater treatment. Computational study can highly contribute to the identification of efficient material. In this work, we propose a computational approach to study the adsorption of four cationic basic dyes, basic blue 26 (BB26), basic green 1 (BG1), basic yellow 2 (BY2), and basic red 1 (BR1), onto two models of graphene oxide as adsorbents. The main objectives of this study are the assessment of the adsorption capacity of the graphene oxide towards basic dyes and the evaluation of the environmental and temperature effects on the adsorption capacity. Quantum theory of atoms in molecules (QTAIM) analysis has been used to understand the interactions between the dyes and graphene oxides. In addition, adsorption free energies of the dyes onto graphene oxides are calculated in gas and solvent phases for temperatures varying from 200 to 400 K. As a result, the adsorption free energy varies linearly depending on the temperature, highlighting the importance of temperature effects in the adsorption processes. Furthermore, the results indicate that the environment (through the solvation) considerably affects the calculated adsorption free energies. Overall, the results show that the two models of graphene oxide used in this work are efficient for removing dyes from wastewater.en_US
dc.identifier.citationMounra, Malloum, Fifen, Conradie. Adsorption of some cationic dyes onto two models of graphene oxide. Journal of Molecular Modeling. 2023;29(12)en_US
dc.identifier.cristinIDFRIDAID 2209024
dc.identifier.doi10.1007/s00894-023-05761-8
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.urihttps://hdl.handle.net/10037/32372
dc.language.isoengen_US
dc.publisherSpringer Natureen_US
dc.relation.journalJournal of Molecular Modeling
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2023 The Author(s)en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0en_US
dc.rightsAttribution 4.0 International (CC BY 4.0)en_US
dc.titleAdsorption of some cationic dyes onto two models of graphene oxideen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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Attribution 4.0 International (CC BY 4.0)
Except where otherwise noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)