CO Oxidation at the Au-Cu Interface of Bimetallic Nanoclusters Supported on CeO2(111)

DFT+U calculations of the structure of CeO2(111)-supported Au-based bimetallic nanoclusters (NCs) show that a strong support metal interaction induces a preferential segregation of the More reactive element, to the NC-CeO2 perimeter; generating.. an interface: with the Au component. We studied several Au-based bimetallic NCs (Au-X, X: Ag, Cu, Pd, Pt, Rh, and Ru) and found that (Au-Cu)/CeO2 is optimal for catalyzing CO oxidation via a bifunctional mechanism. 02 preferentially binds to the Cu rich sites, whereas CO binds to the Au-rich Sites. Engineering a two-component system in which the reactants do not compete for binding sites is the key to the high Catalytic activity at the interface between the components.