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.