S-Doped Graphitic Carbon Nitride as Potential Catalyst towards Oxygen Reduction Reaction

Abstract

Graphitic carbon nitride (GCN) is a polymeric material, which consists of carbon and nitrogen connected via tri-s-triazine-based patterns. By performing density functional theory (DFT) based study, we show that substitutional doping of various nitrogen sites by sulfur resulted in modification not only in terms of geometry of GCN but also in its electronic properties. In particular, it was shown that depending on the location of the dopant, sulfur can either donate or withdraw electrons from its neighboring carbon atoms. This property can be utilized to tune the electronic properties of graphitic carbon nitride to allow the optimum adsorption of oxygen on the catalyst surface.