O2 adsorption and dissociation on neutral, positively and negatively charged Aun (n = 5–79) clusters

Literature Information

Publication Date 2010-07-08
DOI 10.1039/C004110F
Impact Factor 3.676
Authors

Josep Manel Ricart, Gianfranco Pacchioni


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Abstract

The adsorption and dissociation of an O2 molecule on gas-phase gold clusters of size varying from 5 to 79 atoms have been investigated by means of first principles density functional theory calculations. The adsorption energies and dissociation barriers have been determined for neutral, positively and negatively charged gold clusters in order to analyze in a systematic way the role of the charge on the cluster reactivity. While there is beneficial effect on O2 activation of an extra electron on the small gold clusters (Au5 and Au13), the effect is absent for positively charged clusters. The effect of the charge vanishes rapidly by increasing the cluster size and is not visible for clusters containing about 40 atoms or more. Au38 appears to be the most reactive among the clusters considered and strong oscillations in adsorption energies and dissociation barriers are found even for clusters containing several tens of atoms like Au38, Au55, and Au79.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
Articles per Year: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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