▎ 摘　　要

In this work, various oxygen reduction reaction models at different sites in Fe-N4 catalyst model are established to find the secondary active site for oxygen reduction reaction (ORR). The calculation results show that the carbon atom (C1) adjacent to the N atom on the F-N4 catalyst can act as the secondary active site, when the Fe atom is occupied by ORR intermediates. The rate-determining step at C1 is the adsorption of oxygen molecules in the first step. Our work explore a new ORR reaction pathway on Fe-N4 catalyst, it provides an important theoretical supplement to the development of ORR catalyst.