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Title: | Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method |
Keywords: | Graphene oxide Epoxy/hydroxyl ratio Methylene blue Adsorption |
Issue Date: | 2023 |
Publisher: | Springer |
Citation: | 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. |
Abstract: | 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 |
Appears in Collections: | DQI - Artigos publicados em periódicos |
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