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Density functional theory based calculations of the energetics of adsorptionand diffusion of CO on Pt islets and on the Ru(0001) substrate show that CO hasthe lowest adsorption energy at the center of the islet, and its bondingincreases as it moves to the edge of the island and further onto the substrate.Activation energy barriers for CO diffusion from the islet to the Ru surfaceare found to be lower than 0.3 eV making the process feasible and leading tothe conclusion that this hydrogen oxidation catalyst is CO tolerant because ofthe spillover of CO from active Pt sites to the Ru substrate. We present therationale for this effect using insights from detailed electronic structurecalculations.

High CO tolerance of Pt/Ru nano-catalyst: insight from first principles calculation