Thermodynamics and kinetics of an oxygen adatom on pristine and functionalized graphene: insight gained into their anticorrosion properties.

The thermodynamic and kinetic stabilities of an O adatom on graphene are critical factors for the formation of oxide defects in graphene, which leads to the breakdown of a graphene protective coating. To systematically understand various behaviors of an O adatom on graphene under the space conditions, the adsorption energies, diffusion paths and barriers, and penetration paths and barriers of the O adatom on pristine and functionalized graphene (e.g.