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

文献情報

出版日 2010-07-08

DOI 10.1039/C004110F

インパクトファクター 3.676

著者

Josep Manel Ricart, Gianfranco Pacchioni

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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