Electrocatalytic NO reduction to NH3 over TiS2 nanosheets

Electrocatalytic conversion of NO into NH3 (NORR) represents an attractive route for valuable NH3 production and harmful NO removal. In this work, TiS2 is first developed as a high-efficiency NORR electrocatalyst, achieving the maximum NO-to-NH3 faradaic efficiency of 91.6% with a corresponding NH3 yield rate of 153.8 mmol h(-1) cm(-2). Theoretical computations indicate that the surface-terminated Ti active centers on TiS2 can effectively activate NO and promote the NORR protonation process with a minimized energy barrier, whilst inhibiting the competitive H-2 evolution, thereby resulting in enhanced activity and selectivity of TiS2 towards the NORR.