An ab initio study of oxygen on strained graphene.

Graphene under strain exhibits new fascinating properties. In this work, I show that lattice strain introduced by uniform expansion of unit cells can strongly modify the chemical properties of graphene. By employing density functional theory calculations I found that strain enhances the bonding between atomic oxygen and graphene. Strain also increases the diffusion energy barrier of atomic oxygen on graphene; however, it reduces the activation energy for oxygen migrating through the graphene sheet. Strong stability enhancement of atomic oxygen on graphene induced by strain would also change molecular oxygen dissociation reactions from endothermic to exothermic.