Abstract
Systematic structure prediction of CunAum nanoclusters was carried out for a wide compositional area (n + m ≤ 15) using the evolutionary algorithm USPEX and DFT calculations. The obtained structural data allowed us to assess the local stability of clusters and their suitability for catalysis of CO oxidation. Using these two criteria, we selected several most promising clusters for an accurate study of their catalytic properties. The adsorption energies of reagents, reaction paths, and activation energies were calculated. We found several cases with low activation energies and explained these cases using the patterns of structural change at the moment of CO2 desorption. The unique case is the Cu7Au6 cluster, which has extremely low activation energies for all transition states (below 0.05 eV). We thus showed that higher flexibility due to the binary nature of nanoclusters makes it possible to achieve the maximum catalytic activity. Considering the lower price of copper, Cu-Au nanoparticles are a promising new family of catalysts.
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