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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| Institution: | 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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