Isolated diatomic Zn–Fe in N-doped carbon for electrocatalytic nitrogen reduction to ammonia

Abstract

Isolated diatomic Zn–Fe anchored on nitrogen-doped carbon is explored as an efficient and robust electrocatalyst for N₂ reduction in a neutral aqueous electrolyte, delivering a high NH₃ yield rate (30.5 μg h⁻¹ mg_cat.⁻¹) and considerable faradaic efficiency (26.5%) at a low overpotential of −300 mV. Density functional theory calculations reveal that the Zn–Fe atomic pairs synergistically favor N₂ activation and reduce the reaction barrier for the rate-limiting step of intermediate *NNH formation.