Recent studies have addressed the importance of understanding geometric and electronic confinement effects on reactivity. Here we discuss our density functional theory studies on the reactivity toward the dissociation of diatomic molecules taking place in a confined space defined by interacting metal surfaces separated by subnanometer distances. The proximity of the metal surfaces at these small distances results in the presence of electrons in the gap between the surfaces, which along with the interaction between the surfaces and the adsorbate, help reducing the activation barriers for dissociation. In addition, we investigate the reactivity effects that emerge due to interactions between metal nanoparticles and a substrate. We focus on platinum clusters of various sizes deposited on graphite layers, where the reactivity is investigated with a CO probe. Finally we examine the electronic and chemical effects arising in a confined system defined by Pt nanoclusters deposited on nanopillared graphene.

Computational analyses of nanostructured materials reactivity

245th National Meeting (2013)

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