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

Abstract

We design single-atom Cu anchored on Mo₂C (Cu₁/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 μmol 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.