Influence of coordination structure of Fe-585DV/NC on the electrocatalytic performance of oxygen reduction reactions.

Fe-N-C material, known for its high efficiency, cost-effectiveness, and environmental friendliness, is a promising electrocatalyst in the field of the oxygen reduction reaction (ORR). However, the influence of defects and coordination structures on the catalytic performance of Fe-N-C has not been completely elucidated. In our present investigation, based on density functional theory, we take an Fe adsorbed graphene structure containing a 5-8-5 divacancy (585DV) defect as a research model and investigate the influence of the coordination number of N atoms around Fe (Fe-NC) on the ORR electrocatalyst behavior in alkaline conditions.