Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

The reactivity of sp(2) carbon materials is studied using the adsorption and dissociation of O-2 on graphene and graphene oxide as model systems. The reactions on the basal plane, zigzag and armchair edges of graphene and graphene oxide with different oxygen-containing groups are calculated using first principles calculations. Two Bronsted-Evans-Polanyi relationships are identified and an electron delocalization model is suggested to understand the general trend of reactivity for sp(2) carbon materials.