(268e) Simple Adsorbate Diffusion Barriers On Transition-Metal Stepped Surfaces and Nanoparticles
AIChE Annual Meeting
2010 Annual Meeting
Catalysis and Reaction Engineering Division
Computational Catalysis II
Tuesday, November 9, 2010 - 1:54pm to 2:15pm
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.