Axial heteroatom (P, S and Cl)-decorated Fe single-atom catalyst for the oxygen reduction reaction: a DFT study

L, although the RDS in the ORR is either the first step or the last step. This paper provides a guide to the design and selection of the ORR over SACs with different axial heteroatom decorations, contributing to the rational design of more powerful ORR electrocatalysts and achieving advances in electrochemical conversion and storage devices.