Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSouza, Larissa. C. A.-
Autor(es): dc.creatorAbreu, Regis V. A.-
Autor(es): dc.creatorGuerreiro, Mário C.-
Autor(es): dc.creatorOliveira, Juliano E.-
Autor(es): dc.creatorAnconi, Cleber P. A.-
Data de aceite: dc.date.accessioned2026-02-09T11:42:47Z-
Data de disponibilização: dc.date.available2026-02-09T11:42:47Z-
Data de envio: dc.date.issued2023-05-15-
Data de envio: dc.date.issued2023-05-15-
Data de envio: dc.date.issued2022-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/56792-
Fonte completa do material: dc.identifierhttps://link.springer.com/article/10.1007/s00894-023-05444-4-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1145793-
Descrição: dc.descriptionContext The reactivity of graphene oxide (GO) with amines is related to the ring-opening of the epoxy groups in its basal surface, as addressed experimentally. Therefore, discussing the hydroxyl/epoxy ratio for GO is relevant to improve the characterization of such material. As the adsorption of Methylene Blue into GO is related to a graphene derivative’s oxidation degree (OD), we combined adsorption experimental information and theoretical data to estimate the hydroxyl/epoxy ratio. The theoretical data were compared to the experimental adsorption of Methylene Blue and Indigo Carmine into GO synthesized in our department. Our results show GO systems with hydroxyl/epoxy ratios equal to 0.7, 0.8, and 0.9 are the most representative in which the most coherent model corresponds to OH/EP=0.8 for our GO previously synthesized. Methods The GO-MODEL software was developed in the present work to obtain cartesian coordinates of GO systems. We investigated 204 systems comprising models with 486 carbon atoms with the GFN2-xTB semiempirical quantum method. The supramolecular arrangements were constructed with the recently developed UD-APARM program.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Modeling-
Palavras-chave: dc.subjectGraphene oxide-
Palavras-chave: dc.subjectEpoxy/hydroxyl ratio-
Palavras-chave: dc.subjectMethylene blue-
Palavras-chave: dc.subjectAdsorption-
Título: dc.titleEstimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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