Journal
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Volume 125, Issue 34, Pages 10437-10445Publisher
AMER CHEMICAL SOC
DOI: 10.1021/ja027926m
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Temperature-dependent rf-ion trap mass spectrometry and first-principles simulations reveal the detailed reaction mechanism of the catalytic gas-phase oxidation of CO by free Au-2(-) ions in the presence of O-2. A metastable intermediate with a mass of AU(2)CO(3)(-) was observed at low temperatures. Two alternative structures corresponding to digold carbonate or peroxyformate are predicted for this intermediate. Both structures are characterized by low activation barriers for the formation of CO2. These combined experimental and theoretical investigations provide a comprehensive understanding of the kinetics, energetics, and atomic arrangements along the reaction path, thus allowing a formulation of the catalytic cycle for the oxidation reaction.
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