Coordination engineering of atomically dispersed zirconium on graphene for the oxygen reduction reaction.

We study the effect of boron and sulfur doping on graphene with atomically dispersed zirconium as an electrocatalyst for the oxygen reduction reaction (ORR) by using density functional theory (DFT). The use of Zr as a metal center offers a highly stable catalyst due to the high electronegativity difference between Zr and its ligand. The origin of the ORR activity improvement has been investigated thoroughly.