Simple Adsorbate Diffusion Barriers On Transition-Metal Stepped Surfaces and Nanoparticles

Tuesday, November 9, 2010: 1:54 PM
Grand Ballroom B (Hilton)
Guowen Peng and Manos Mavrikakis, Department of Chemical and Biological Engineering, University of Wisconsin-Madison, Madison, WI

The diffusion of simple adsorbates on transition-metal stepped surfaces and nanoparticles is systematically studied using periodic, self-consistent density functional theory (DFT). The correlation between (a) the diffusion barrier on the terrace and that cross the step-edge of selected stepped surfaces and nanoparticles and (b) the binding energy of different adsorbed species is examined. We show that there is a good correlation between the diffusion barrier and the binding energy of the adsorbed species on the terrace. By contrast, the correlation between diffusion barrier cross the step-edge and the binding energy of the adsorbates is weak. Our findings could be of importance for catalytic reactions on transition-metal stepped surfaces and metal nanoparticles.

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See more of this Session: Computational Catalysis II
See more of this Group/Topical: Catalysis and Reaction Engineering Division