CO oxidation on gold nanoparticles: Theoretical studies

Ioannis Remediakis, Nuria Lopez, Jens Kehlet Nørskov

Research output: Contribution to journalJournal articleResearchpeer-review


We present a summary of our theoretical results regarding CO oxidation on both oxide-supported and isolated gold nanoparticles. Using Density Functional Theory we have studied the adsorption of molecules and the oxidation reaction of CO on gold clusters. Low-coordinated sites on the gold nanoparticles can adsorb small inorganic molecules such as O2 and CO, and the presence of these sites is the key factor for the catalytic properties of supported gold nanoclusters. Other contributions, induced by the presence of the support, can provide parallel channels for the reaction and modulate the final efficiency of Au-based catalysts. Finally, our theoretical simulations allow us to discuss the selectivity of supported Au nanoparticles.
Original languageEnglish
JournalApplied Catalysis A: General
Pages (from-to)13–20
Publication statusPublished - 2005

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