Density functional theory prediction for oxidation and exfoliation of graphite to graphene

Rasuli, R ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.1016/j.apsusc.2010.06.009
  3. Abstract:
  4. A density functional theory (DFT) study of graphene synthesis from graphite oxidation and exfoliation is presented. The calculated DFT results for O adsorption predict CO as a most stable bond on the graphene oxide (GO) sheet. The obtained exfoliation energy for the graphene and the GO are 143 and ∼70 mJ/m2 that verify easier exfoliation of the graphite oxide compared with the graphite. Furthermore, the DFT results show that for decreasing the exfoliation energy of the GO at least two layers of the graphite should be oxidized during the oxidation process
  5. Keywords:
  6. A-density ; Density functionals ; Exfoliation ; Graphite oxide ; Oxidation process ; Two layers ; Adsorption ; Graphene ; Graphite ; Oxidation ; Density functional theory
  7. Source: Applied Surface Science ; Volume 256, Issue 24 , 2010 , Pages 7596-7599 ; 01694332 (ISSN)
  8. URL: http://www.sciencedirect.com/science/article/pii/S0169433210008147