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research article

Supported nanoclusters: Preadsorbates tuning catalytic activity

Šljivančanin, Ž.
•
Pasquarello, Alfredo  
2005
Physical Review B

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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PhysRevB.71.081403.pdf

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Published version

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openaccess

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491.32 KB

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e0cca733aad5789625414c7e257a5368

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