Iron Cluster Encapsulated N-Doped Single-Walled Carbon Nanotubes as ORR Electrocatalyst: A First-Principles Study

Abstract

The ORR electrocatalytic activities of N-doped single-walled nanotubes infused with Fe7 clusters are assessed with DFT calculations. The incorporation of Fe7 leads to enhanced activity and stability via electron donation. The models presented in this work propose a promising strategy for designing non-precious metal ORR catalysts.