Oxidation of graphite surface: the role of water
arXiv:1411.1143 · doi:10.1021/jp509659p
Abstract
Based on density functional calculations, we demonstrate a significant difference in oxidation patterns between graphene and graphite and the formation of defects after oxidation. Step-by-step modeling demonstrates that oxidation of 80% of the graphite surface is favorable. Oxidation above half of the graphite surface significantly decreases the energy costs of vacancy formation with CO2 production. The presence of water is crucial in the transformation of epoxy groups to hydroxyl, the intercalation with further bundle and exfoliation. In water-rich conditions, water intercalates graphite at the initial stages of oxidation and oxidation, which is similar to the oxidation process of free-standing graphene; in contrast, in water-free conditions, large molecules intercalate graphite only after oxidation occurs on more than half of the surface.
arXiv comment10 pages, 3 figures, accepted to J. Phys. Chem. C
References in corpus (18)
- Unimpeded permeation of water through helium-leak-tight graphene-based membranes
- Precise and ultrafast molecular sieving through graphene oxide membranes
- Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
- Graphene Oxidation: Thickness Dependent Etching and Strong Chemical Doping
- Modeling of graphite oxide
- Structural and Electronic Properties of Oxidized Graphene
- How Graphene Is Cut upon Oxidation?
- Origin of Anomalous Water Permeation through Graphene Oxide Membrane
- The influences of long range Coulomb interaction on the electronic Mach-Zehnder interferometer of quantum Hall edge states
- Potassium intercalation in graphite: A van der Waals density-functional study
- A Computational Investigation of the Catalytic Properties of Graphene Oxide: Exploring Mechanisms Using DFT Methods
- Engineering graphene by oxidation: a first principles study
- Structure of graphene oxide: thermodynamics versus kinetics
- Molecular theory of graphene oxide
- Domain formation on oxidized graphene
- A first principles investigated optical spectra of oxizided graphene
- A new route towards uniformly functionalized single-layer graphene
- First-principles modeling of the polycyclic aromatic hydrocarbons reduction