Efficient Nitric Oxide Reduction to Ammonia via Vacancy‐Driven Specific Capture and Activation on a Mo 2 N‐Based Catalyst

Abstract Ammonia (NH 3 ) production from low concentration nitric oxide (NO) concurrently facilitates flue gas denitrification and by‐product of high‐valued chemical products, which is an eco‐friendly and developable method for the achievement of nitrogen cycle and resource utilization. However, this conversion still faces a huge challenge owing to the lack of precise capture capability for low concentration NO on the catalyst surface. Herein, we demonstrate a molybdenum nitride (Mo 2 N) catalyst with vacancy‐engineered nitrogen vacancies (N V ) that boosts NO‐to‐NH 3 performance through selective trapping and activating for NO molecule. The N V s derived from Mo 2 N sites supported on nitrogen‐doped carbon (NC) structure are built up through a facile method and explored for the NO (2 vol%) reduction into NH 3 . The catalyst shows an outstanding yield rate of 30.64 mmol·h −1 · for NO‐to‐NH 3 . More importantly, the catalyst also could maintain a decent level of NH 3 production more than 13 h. The combination of characterization and density functional theory (DFT) calculation revealed that its high activity and stability are attributable to vacancy‐driven specific capture and activation for NO molecule with H 2 ‐assisted mechanism, and O‐mediated self‐repairing function, respectively.