Ab initio study of graphene interaction with O2, O and O-

Dragana Vasic Anicijevic, Ivana Perovic, Sladjana Maslovara, Snezana Brkovic, Dragana Zugic, Zoran Lausevic, Milica Marceta Kaninski


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, O2 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.



graphene, adsorption, density functional theory, oxidation

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Copyright (c) 2016 Dragana Vasic Anicijevic, Ivana Perovic, Sladjana Maslovara, Snezana Brkovic, Dragana Zugic, Zoran Lausevic, Milica Marceta Kaninski

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