Combined Effects of Functional Groups, Lattice Defects, and Edges in the Infrared Spectra of Graphene Oxide

Cui Zhang, Daniel M. Dabbs, Li Min Liu, Ilhan A. Aksay, Roberto Car, Annabella Selloni

Research output: Contribution to journalArticle

77 Scopus citations

Abstract

Infrared spectroscopy in combination with density functional theory calculations has been widely used to characterize the structure of graphene oxide and its reduced forms. Yet, the synergistic effects of different functional groups, lattice defects, and edges on the vibrational spectra are not well understood. Here, we report first-principles calculations of the infrared spectra of graphene oxide performed on realistic, thermally equilibrated, structural models that incorporate lattice vacancies and edges along with various oxygen-containing functional groups. Models including adsorbed water are examined as well. Our results show that lattice vacancies lead to important blue and red shifts in the OH stretching and bending bands, respectively, whereas the presence of adsorbed water leaves these shifts largely unaffected. We also find unique infrared features for edge carboxyls resulting from interactions with both nearby functional groups and the graphene lattice. Comparison of the computed vibrational properties to our experiments clarifies the origin of several observed features and provides evidence that defects and edges are essential for characterizing and interpreting the infrared spectrum of graphene oxide.

Original languageEnglish (US)
Pages (from-to)18167-18176
Number of pages10
JournalJournal of Physical Chemistry C
Volume119
Issue number32
DOIs
StatePublished - Jul 20 2015

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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