Non-metal doped Fe–C2N as an electrocatalyst for oxygen reduction reaction: a density functional calculation

Abstract

The design of alternative platinum-based electrode materials is very important for oxygen reduction reactions (ORRs) in fuel cells. A comparative study of a series of non-metal doped Fe–C₂N electrodes on the oxygen reduction reaction was carried out by first-principles calculations. The results showed that the introduction of non-metal atoms had a variety of synergistic effects on regulating the charge redistribution of Fe active sites. Among these new electrode materials, FeC–C₂N showed the most prominent ORR performance, effectively reducing the reaction overpotential in the acidic electrolyte.