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To understand the catalytic activity of Ag-Cu cluster as catalyst of ethylene oxidation, bare Ag and Cu and Ag core/Cu12 shell and Cu core/Ag12 shell are built and optimized by density functional theory calculations incorporating the effect of the atmospheric environment. Consequently different oxygen adsorption sites on the cluster are considered top site of the shell atoms, bridge site of the shell atoms and hollow site of the shell atoms. For each adsorption site, a few coverages are considered, both oxygen-rich condition and oxygen-poor conditio