Supported nanoclusters: Preadsorbates tuning catalytic activity

Using a density-functional approach, we investigate the reactivity of supported metal nanoclusters. We focus on the sequential adsorption of N-2 molecules on a Fe nanocluster supported by an MgO substrate. For an increasing number of N atoms preadsorbed on the nanocluster, we found that the binding energy of the N-2 molecule increases, and can become higher than that of its dissociation products, in marked contrast with the behavior at the respective metallic surface. We identify the electrostatic interaction as a primary factor determining this behavior, and discuss the observed trends in terms of interactions with highest occupied and lowest unoccupied molecular orbitals.

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Physical Review B, 71, 8, 081403
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 Record created 2009-10-08, last modified 2018-01-28

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