NO Oxidation Catalysed by Ir3M (M= Ir, Co, Cu) Nanoclusters

Density functional theory (DFT) has been used to demonstrate the crucial influence of the alloyingon the energy barriers for the NO oxidation reaction over Ir-based bimetallic nanoclusters. The Langmuir–Hinshelwood (LH) mechanism is explored to gain insights into the fundamental mechanism for the reactionbetween NO and O2. The adsorption energies, reaction pathways, and reaction barriers are calculatedsystematically for square planar geometry of Ir3M (M= Ir, Co, Cu) clusters. Comparing the calculated barriers ofmonometallic Ir4 cluster with those of bimetallic clusters (Ir3Co and Ir3Cu) indicates that that the catalyticactivity of Ir centres seems not to be dependent on its surroundings.