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Updated: Aug 7, 2026

In Situ SIMS and IR Spectroscopy of Well-defined Surfaces Prepared by Soft Landing of Mass-selected Ions
Published on: June 16, 2014
Theoretical insights on O2 and CO adsorption on neutral and positively charged gold clusters
Antonio Prestianni1, Antonino Martorana, Frédéric Labat
1Dipartimento di Chimica Inorganica e Analitica, Università di Palermo, Palermo, Italy.
Abstract:
With the aim of understanding the elementary steps governing the oxidation of CO catalyzed by dispersed or supported gold nanoclusters, the adsorption of molecular species, such as O2 and CO, on model neutral and positively charged clusters (Au(n)(m+) n = 1, 9, and 13; m = 0, 1, and 3) has been studied using an ab initio approach. The computed structural and thermodynamic data related to the binding process show that molecular oxygen interacts better with neutral clusters, acting as an electron acceptor, while CO more strongly binds to positively charged species, thus acting as an electron donor.
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