Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion Original Research Article

Ab initio calculations have been performed to determine the energetics of oxygen atoms adsorbed onto graphene planes and the possible reaction path extracting carbon atoms in the form of carbon monoxide. From the energetics it is confirmed that this reaction path will not significantly contribute to the gasification of well ordered carbonaceous chars. Modelling results which explore this limit are presented.