Density functional theory (DFT) studies of CO oxidation reaction on M13 and Au18M clusters (M = Au, Ag, Cu, Pt and Pd): the role of co-adsorbed CO molecule

Using the icosahedra M₁₃ (M = Au, Ag, Cu, Pt, Pd) and heteroatom doped Au₁₈M clusters as model systems, the role of the co-adsorbed CO molecule played in the CO oxidation reaction is explored on the basis of density functional theory (DFT) calculations.