Ab Initio Study of Graphene Interaction with O-2, O, and O-
AuthorsVasić Anićijević, Dragana D.
Perović, Ivana M.
Maslovara, Slađana Lj.
Brković, Snežana M.
Marčeta Kaninski, Milica
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A systematic ab initio (DFT-GGA) study of adsorption of various oxygen species on graphene has been performed in order to find out general trends and provide a good starting point to analyze the oxidation of more complex carbon materials. Particular attention was paid to finding an appropriate supercell model. According to our findings, atomic O is characterized by stable adsorption on graphene and very strong adsorption on defective graphene. On the other hand, O-2 does not adsorb on graphene and is allowed to diffuse freely to the defect, where it is expected to dissociate into two strongly adsorbed O atoms. The obtained results were compared with available theoretical data in the literature and good agreement was achieved.