Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/56792
Título: Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method
Palavras-chave: Graphene oxide
Epoxy/hydroxyl ratio
Methylene blue
Adsorption
Data do documento: 2023
Editor: Springer
Citação: SOUZA, L. C. A. et al. Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method. Journal of Molecular Modeling, [S.l.], 2023.
Resumo: Context 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.
URI: https://link.springer.com/article/10.1007/s00894-023-05444-4
http://repositorio.ufla.br/jspui/handle/1/56792
Aparece nas coleções:DQI - Artigos publicados em periódicos

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