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.
31.15.Qg Molecular dynamics and other numerical methods 31.15.Ar Ab initio calculations
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