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Density functional theory based global geometry optimization has been used todemonstrate the crucial influence of the geometry of the catalytic cluster onthe energy barriers for the CO oxidation reaction over Pd-based bimetallicnanoalloys. We show that dramatic geometry change between the reactionintermediates can lead to very high energy barriers and thus be prohibitive forthe whole process. This introduces challenges for both the design of newcatalysts, and theoretical methods employed. On the theory side, a carefulchoice of geometric configurations of all reaction intermediates is crucial foran adequate description of a possible reaction path. From the point of view ofthe catalyst design, the cluster geometry can be controlled by adjusting thelevel of interaction between the cluster and the dopant metal, as well asbetween the adsorbate molecules and the catalyst cluster by mixing differentmetals in a single nanoalloy particle. We show that substitution of a Pd atomin the Pd$_{5}$ cluster with a single Ag atom to form Pd$_{4}$Ag$_{1}$ leads toa potential improvement of the catalytic properties of the cluster for the COoxidation reaction. On the other hand, a single Au atom does not enhance theproperties of the catalyst, which is attributed to a weaker hybridizationbetween the cluster's constituent metals and the adsorbate molecules. Suchflexibility of properties of bimetallic nanoalloy clusters illustrates thepossibility of fine-tuning, which might be used for design of novel efficientcatalytic materials.

CO Oxidation Catalysed by Pd-based Bimetallic Nanoalloys