SnS2 supported single-cluster catalysts for efficient electrochemical reduction of nitric oxide unraveled by first-principles calculations

Nitric oxide (NO) is a major air pollutant requiring efficient conversion. Using first-principles calculations, this study investigates the electrocatalytic NO reduction reaction (NORR) as an integrated solution for pollution abatement and value-added synthesis. Among the various metal atom/metal clusters anchored SnS 2 nanosheet, Pd 3 @SnS 2 is identified as an efficient single-cluster catalyst (SCC) for NORR to generate NH 3 , exhibiting a thermodynamically downhill reaction pathway at zero potential versus the standard hydrogen electrode. Charge transfer analyses reveal that the superior electron-donation capacity of the Pd 3 cluster to key intermediates is the critical factor for its outstanding catalytic activity, enabling efficient N-O bond activation. The Pd 3 @SnS 2 also demonstrates exceptional selectivity towards NH 3 production over N 2 . Moreover, Ag 1 @SnS 2 exhibits high activity for N-N coupling to reduce the NO into N 2 , which serves as suitable electrocatalyst for NO remediation. • NORR catalyzed by SnS 2 supported single cluster catalyst is computationally studied • Pd 3 @SnS 2 has the highest NORR catalytic activity and selectivity to NH 3 production • Ag 1 @SnS 2 exhibits high catalytic activity for N-N coupling to reduce the NO into N 2 • Electron-donation capacity of the cluster to key intermediates is the key factor