Single-atom Cu anchored on Mo2C boosts nitrite electroreduction to ammonia

We design single-atom Cu anchored on Mo2C (Cu-1/Mo2C) as an effective electrocatalyst towards electrochemical nitrite reduction to ammonia (NO2RR), exhibiting an NH3-faradaic efficiency of 91.5% with a corresponding NH3 yield rate of 472.9 mu mol h(-1) cm(-2) at -0.6 V vs. RHE. Theoretical computations unravel that single-atomic Cu couples with the surface Mo atom of Mo2C to enable the construction of Cu-Mo dual-active centers, which can synergistically activate NO2- and minimize the NO2--to-NH3 reaction energy barrier, whilst suppressing the competing hydrogen evolution reaction.