Catalytic CO oxidation by Au-Pd core-shell nanoparticles: A first-principles study

► Catalysts for CO oxidation by the Au38, Au32/Pd6, Pd32/Au6 and Pd38 nanoparticles. ► The high catalytic activity is due to the lower activation energy barrier. ► Au-Pd core-shell nanoparticles are intrinsically much reactivity for CO oxidation.