Abstract
Chemical oxidation of graphite followed by exfoliation and reduction treatment yields chemically converted graphene. In laboratory, this approach has been used for macroscopic synthesis of graphene. Here, we review the recent computational studies on the underlying reaction mechanisms regarding these processes. Computational studies using cluster models and extended slab models are discussed separately. Some questions that deserve further studies are also outlined.
| Original language | English (US) |
|---|---|
| Title of host publication | Graphene Chemistry |
| Subtitle of host publication | Theoretical Perspectives |
| Publisher | Wiley |
| Pages | 291-317 |
| Number of pages | 27 |
| ISBN (Electronic) | 9781118691281 |
| ISBN (Print) | 9781119942122 |
| DOIs | |
| State | Published - Aug 9 2013 |
Keywords
- Cluster model
- Density functional theory
- Graphene
- Oxidation
- Periodic boundary conditions
- Reaction mechanism
- Reduction
ASJC Scopus subject areas
- Engineering(all)
- Materials Science(all)