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

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 mgcat.−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.