Single-Iron Supported on Defective Graphene as Efficient Catalysts for Oxygen Reduction Reaction

Essentially,
the performance of single-atom catalysts (SACs) has
been strongly affected by their supports. Herein, the structural,
electronic, and catalytic properties of single-iron catalysts over
defective graphene have been investigated under the scheme of density
functional theory for the oxygen reduction reaction. Graphene with
single and double vacancies offers the excellent capacity to anchor
single iron, forming Fe–N3 and Fe–N4 bonding networks. Among these concept catalysts, Fe–N4 located at double vacancies offers the highest catalytic
activity with an overpotential of 0.81 V via the HOOH dissociation
pathway, which allows Fe/DVG-N4 to be regarded as available,
low-cost, and high-efficiency catalyst.