Quantum-chemical investigation of the superoxide radical scavenging by graphene oxide surface

The current investigation presents the results of quantum-chemical calculations (using B3LYP/6–31G(d,p) and MP2/6–31G(d,p) methods) of the interaction of the superoxide anion radical with a graphene-like plane containing various functional groups on its surface. It was established that such an interaction occurs due to the physical adsorption of the radical on the surface, and this process is significantly enhanced in the presence of ketone groups on the periphery of the cluster. The obtained data make it possible to develop highly effective antioxidants based on graphene and graphene oxide.