Electrocatalytic NO reduction to NH3 over TiS2 nanosheets

Abstract

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 μmol 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 H₂ evolution, thereby resulting in enhanced activity and selectivity of TiS₂ towards the NORR.