• 文献标题:   Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide
  • 文献类型:   Article
  • 作  者:   COSTA TLG, VIEIRA MA, GONCALVES GR, CIPRIANO DF, LACERDA V, GONCALVES AS, SCOPEL WL, DE SIERVO A, FREITAS JCC
  • 作者关键词:  
  • 出版物名称:   PHYSICAL CHEMISTRY CHEMICAL PHYSICS
  • ISSN:   1463-9076 EI 1463-9084
  • 通讯作者地址:  
  • 被引频次:   0
  • DOI:   10.1039/d2cp03666e EA FEB 2023
  • 出版年:   2023

▎ 摘  要

Phosphorus-containing graphene-based hybrids are materials with outstanding properties for diverse applications. In this work, an easy route to produce phosphorus-graphene oxide hybrid materials is described, involving the use of variable amounts of H3PO4 and H2SO4 during the reaction of oxidation of a graphitic precursor. The physical and chemical features of the hybrids change significantly with the variation in the acid amounts used in the syntheses. XPS and solid-state C-13 and P-31 NMR results show that the hybrids contain large amounts of oxygen functional groups, with the phosphorus incorporation proceeding mostly through the formation of phosphate-like linkages and other functions with C-O-P bonds. The experimental findings are supported by DFT calculations, which allow the assessment of the energetics and the geometry of the interaction between phosphate groups and graphene-based models; these calculations are also used to predict the chemical shifts in the P-31 and C-13 NMR spectra of the models, which show good agreement with the experimentally observed solid-state NMR spectra.