Unraveling active ensembles consisting of clusters and single atoms for oxygen reduction: a synergy of machine learning and DFT calculations

Combining ML and DFT, we screened 1521 candidates to identify 24 active ORR catalysts. Key metal features correlate with η ORR , enabling efficient optimization. Pt 3 Ni-CoNC, Pt 3 Ni-ZnNC, Pt 3 V-ZnNC, and Pt 3 Mo-CoNC show high activity and durability.