A first-principles study of the oxygen reduction reaction activity of Pt with TM-N-C support

Developing highly active oxygen reduction reaction (ORR) electrocatalysts is of great significance for energy storage and conversion. In this study, we systematically investigated the effect of transition metal and nitrogen co-doped carbon (TM-N-C) as active support on ORR of Pt by density functional theory (DFT) calculations. All Pt with TM-N-C supports (Pt/TM-SACs) exhibited enhanced ORR activity than Pt supported on carbon (Pt/C). The superior ORR activity is attributed to the TM-Nx structure, which can regulate the electronic structure of Pt. Moreover, the coordinated N is significantly correlated with the interaction between Pt and TM-N-C support. These findings provide insights for further exploration of ORR catalysts with active support.