Exploration of heteroatom doping in modulating the two-electron selectivity of M–N–C catalysts for the oxygen reduction reaction

Abstract

Developing efficient electrocatalysts for hydrogen peroxide (H₂O₂) electrosynthesis is of paramount importance in sustainable chemistry. Herein, we identify a pyrrole-type NiN₃C₁ configuration as an optimal candidate that exhibits a negligible 0.02 V overpotential, where the unique pyrrole coordination facilitates proximal oxygen protonation to suppress O–O bond cleavage and enhance 2e⁻ selectivity.