The theoretical calculations and experimental validations confirmed that the proposed structure can break the symmetric structure of Fe–N 4 sites to rearrange electrons and intensify spin polarization. Herein, an innovative theoretical model of Fe–N 4SP with a highly coordinated structure was rationally designed by decorating Fe–N 4 sites with axial sulfur atoms in the first coordination shell and adjacent phosphorus atoms in the second coordination shell. Accurately tuning the d-band centers and spin state of Fe sites is significant in enhancing intrinsic ORR activity but remains challenging. Atomically dispersed iron–nitrogen–carbon (Fe–N–C) catalysts are immensely promising alternatives to noble metal catalysts for the oxygen reduction reaction (ORR), while their activity is bottlenecked by an unsatisfactory electronic structure.
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