Electrocatalytic NO-to-NH reduction (NORR) offers an attractive way to remedy polluted NO and produce value-added NH. In this study, main-group Sn single atoms anchored on S-vacancy-rich MoS (Sn/MoS) are explored as a highly selective NORR catalyst. Combined theoretical computations and in situ spectroscopic measurements reveal that the isolated Sn sites of Sn/MoS can not only promote NO-to-NH activation and hydrogenation but also favor NH desorption and restrict H adsorption, thus enabling a highly selective NORR for NH synthesis. Remarkably, Sn/MoS exhibits an NH-Faradaic efficiency of 98.8% and an NH yield rate of 1922.3 μmol h cm in a flow cell, outperforming most of the NORR catalysts reported to date.
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