Abstract
Graphene nanostructures are among the most interesting materials investigated in recent years for several different applications. Their activity towards Oxygen Reduction Reaction (ORR) has attracted a lot of attention for application in fuel cells and lithium-air batteries. In this, and many other applications, a graphene-metal interface is involved. In this work, we investigated the interaction between graphene and Ag(1 1 1), the effect of boron and nitrogen doping on graphene, and the combination of both factors. We applied a dispersion-corrected DFT method derived from a recent reparameterization of DFT-D2, purposely tuned for silver-molecule interfaces. With this approach, we analyse the adsorption of an oxygen molecule (the first key step of ORR) on the pristine/doped and metal-supported graphene systems. Our results highlight the role of specific dopant-substrate interactions that are key to enhance the adsorption of molecular oxygen.
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