Tailoring the electronic structure of graphene for catalytic and nanoelectronic applications

Abstract

We explore possible routes to tailor the catalytic and electronic properties of graphitic materials through doping. The investigation is carried out by theoretical Density Functional Theory (DFT) and tight-binding calculations. We show that Fe-porphyrin-like sites inserted in graphitic sheets, created after doping are active towards the Oxygen Reduction reaction (ORR). On the other hand, we also show that it is possible to tune the opening of a gap in the band structure of graphene by changing the adsorption periodicity of molecules on its surface.