| Abstract
| - A density functional cluster model approach has been applied to the study of the interaction of molecularhydrogen with two different cluster models of the PdCu(111) surface corresponding to a different formalalloy composition both having a single Pd atom in the surface. Despite the similar surface morphology of thetwo bimetallic clusters, they exhibit a rather different reactivity toward molecular hydrogen. The coordinationof the surface Pd atom to other Pd atoms in the second layer appears to be necessary for this atom be ableto trap and dissociate molecular hydrogen with a very low energy cost, thus being a potential active site forcatalysis. This important result points out that electronic, or ligand, effects do also play an important role inthe activity of the PdCu(111) surface sites toward molecular hydrogen.
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