Oxidation states of graphene: Insights from computational spectroscopy (Articolo in rivista)

Type
Label
  • Oxidation states of graphene: Insights from computational spectroscopy (Articolo in rivista) (literal)
Anno
  • 2009-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.3276339 (literal)
Alternative label
  • Zhang Wenhua, Carravetta Vincenzo, Zhenyu Li, Yi Luo, Jinlong Yang (2009)
    Oxidation states of graphene: Insights from computational spectroscopy
    in The Journal of chemical physics
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Zhang Wenhua, Carravetta Vincenzo, Zhenyu Li, Yi Luo, Jinlong Yang (literal)
Pagina inizio
  • 244505 (literal)
Pagina fine
  • 244510 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 131 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 24 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Hefei National Laboratory for Physical Sciences at Microscale, University of Science and Technology of China, Hefei, Anhui 230026, China Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-10691 Stockholm, Sweden Institute of Chemical Physical Processes, CNR-IPCF, via Moruzzi 1, 56124 Pisa, Italy (literal)
Titolo
  • Oxidation states of graphene: Insights from computational spectroscopy (literal)
Abstract
  • When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many different oxidation species randomly distributed on the basal plane, GO has a complicated nonstoichiometric atomic structure that is still not well understood in spite of intensive studies involving many experimental techniques. Controversies often exist in experimental data interpretation. We report here a first principles study on binding energy of carbon 1s orbital in GO. The calculated results can be well used to interpret experimental x-ray photoelectron spectroscopy (XPS) data and provide a unified spectral assignment. Based on the first principles understanding of XPS, a GO structure model containing new oxidation species epoxy pair and epoxy-hydroxy pair is proposed. Our results demonstrate that first principles computational spectroscopy provides a powerful means to investigate GO structure. (literal)
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