Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide

Autor(es)

Costa, Tainara L. G. ; Vieira, Mariana A. ; Goncalves, Gustavo R. ; Cipriano, Daniel F. ; Lacerda, Valdemar ; Goncalves, Arlan S. ; Scopel, Wanderla L. ; de Siervo, Abner ; Freitas, Jair C. C.

• Tipo de documento: Artigo Científico
• Fonte: Physical Chemistry Chemical Physics; v. N/A, p. 17-pg., 2023-02-14.

Resumo

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. (AU)

• Processo FAPESP: 07/08244-5 - Estudo das propriedades magnéticas de filmes ultrafinos e nanopartículas de Pd e PdAu via XMCD
• Beneficiário: Abner de Siervo
• Modalidade de apoio: Auxílio à Pesquisa - Regular
• Processo FAPESP: 07/54829-5 - Estrutura eletrônica e geométrica de nano materiais: um estudo por radiação sincroton
• Beneficiário: Richard Landers
• Modalidade de apoio: Auxílio à Pesquisa - Temático