Reaction Pathway for Oxygen Reduction on FeN₄ Embedded Graphene

Abstract

The detailed reaction pathways for oxygen reduction on FeN₄ embedded graphene have been investigated using density functional theory transition-state calculations. Our first-principles calculation results show that all of the possible ORR elementary reactions could take place within a small region around the embedded FeN₄ complex. It is predicted that the kinetically most favorable reaction pathway for ORR on the FeN₄ embedded graphene would be a four-electron OOH dissociation pathway, in which the rate-determining step is found to be the OOH dissociation reaction with an activation energy of 0.56 eV. Consequently, our theoretical study suggests that nonprecious FeN₄ embedded graphene could possess catalytic activity for ORR comparable to that of precious Pt catalysts