• 文献标题:   Estimating hydroxyl/epoxy ratio in graphene oxide through adsorption experiment and semiempirical GFN2-xTB quantum method
  • 文献类型:   Article
  • 作  者:   SOUZA LCA, ABREU RVA, GUERREIRO MC, OLIVEIRA JE, ANCONI CPA
  • 作者关键词:   graphene oxide, epoxy, hydroxyl ratio, methylene blue, gfn2xtb, adsorption
  • 出版物名称:   JOURNAL OF MOLECULAR MODELING
  • ISSN:   1610-2940 EI 0948-5023
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1007/s00894-023-05444-4
  • 出版年:   2023

▎ 摘  要

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.