Promoting oxygen reduction reaction by tuning externally doped nitrogen around atomically dispersed iron.

ABSTRACT: As potential alternatives to Pt-based catalysts for oxygen reduction reaction (ORR), iron (Fe)-based single-atomic site catalysts (SACs) have shown superior performances compared with others. For Fe SACs, the effect of directly coordinating N atoms has received intensive discussion, yet by contrast, the effect of secondary coordinating atoms has been left largely unexplored. Here, we developed a route to tuning externally doped N around Fe SACs to boost ORR activity. Density functional theory (DFT) calculations established the four different models for FeN₄ for ORR, indicating that the FeN₄-PR-GN (pyrrolic-N for the first coordination shell and graphitic-N for the second coordination shell) can effectively improve the ORR performance. On the basis of theoretical calcu

SUBMITTER: Sun N 

PROVIDER: S-EPMC12327825 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature