Catalytic CO oxidation by free Au2-: Experiment and theory

Liana D. Socaciu, Jan Hagen, Thorsten M. Bernhardt, Ludger Wöste, Ulrich Heiz, Hannu Häkkinen, Uzi Landman

Research output: Contribution to journalArticlepeer-review

380 Scopus citations


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 Au2- ions in the presence of O2. A metastable intermediate with a mass of Au2CO 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.

Original languageEnglish
Pages (from-to)10437-10445
Number of pages9
JournalJournal of the American Chemical Society
Issue number34
StatePublished - 27 Aug 2003
Externally publishedYes


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