Reactivity of anionic gold oxide clusters towards CO: experiment and theory |
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| Authors: | M. L. Kimble N. A. Moore A. W. Castleman Jr C. Bürgel R. Mitrić V. Bonačić-Koutecký |
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| Affiliation: | 1. Departments of Chemistry and Physics, The Pennsylvania State University, University Park, PA, 16802, USA
2. Humboldt-Universit?t zu Berlin, Institut für Chemie, Brook-Taylor-Stra?e 2, 12489, Berlin, Germany
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| Abstract: | In this paper, we present results from our joint experimental and theoretical study of the reactivity of anionic gold oxide clusters Au2,3O1-4 - towards CO. We provide clear evidence that, although O–O bond weakening/dissociation is important to enable CO oxidation, the presence of atomic oxygen can be favorable but is not always sufficient. Furthermore, we show that with the addition of a single gold atom the reactivity channels can be changed. As a consequence, in contrast to CO oxidation in the case of anionic gold dimer oxides, association of CO or replacement of O2 by CO become the dominant reaction channels for Au3On -. This demonstrates the nonscalable properties of gold clusters in the size regime in which each atom counts. |
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| Keywords: | 31.15.Qg Molecular dynamics and other numerical methods 31.15.Ar Ab initio calculations |
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