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

We applied density-functional theory to investigate the CO oxidation catalyzed by the Au38, Au32/Pd6, Pd32/Au6 and Pd38 nanoparticles. Our calculations show that the formation of peroxo-type (OOCO) complex on Au and Au-shell/Pd-core nanoparticles is more favorable than that on Pd and Pd-shell/Au-core nanoparticles, while the cleavage of the O–O bond of –OOCO– intermediate occurs more easily on Pd and Pd-shell/Au-core nanoparticles. Compared to Au(1 1 1) and Au(3 2 1) surfaces, the [Pd](Au) and/or [Au](Pd) core–shell nanoparticles are predicted to show intrinsically more reactivity for CO oxidation.