Transition Metal-N2P2 Embedded Graphene (TM-NPC) as Single Atoms Catalyst for Oxygen Reduction Reaction: A Computational Study

Abstract

Abstract The sluggish kinetics of the oxygen reduction reaction (ORR) is the major hurdle for the development of efficient fuel cells. Since the conventional Pt based catalysts are very expensive, development of noble metal free catalysts for accelerating the kinetics of oxygen reduction reactions is highly important. Here, we explored transition metal (Fe, Co, Ni and Cu) decorated over the nitrogen and phosphorous co-doped graphene as single atoms catalyst. Among the four metal decorated systems considered, oxygen molecule is found to bind with only Fe and Co systems. Both the Fe and Co decorated systems were systematically investigated for their activity towards the oxygen reduction reaction through the four-electron reduction path. From the free energies calculated for all the intermediate reactions of ORR, Fe-decorated system was found to have lower overpotential as compared to the Co-decorated system indicating the former one as superior catalyst for ORR.