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• W2075192502 abstract "Ab initio density functional theory simulations are performed for carbon monoxide oxidation at gold nano-catalysts, focussing in the influence of multiply-adsorbed CO on the reaction mechanisms. Both small nano-clusters (Au4, Au5) and a model of gold nanoparticle edge sites are used. For Au5, CO displaces pre-adsorbed molecular O2, although oxygen remains close and eventually reacts with CO forming OCOO− radicals. Interaction with neighboring co-adsorbed CO then directly forms two CO2 molecules. Similar results are found for gold nanoparticles, although much weaker O2 binding results in smaller activity. Cooperation of several co-adsorbed entities is therefore an important issue on the mechanisms of oxidation reactions on gold in the low temperature regime." @default.
• W2075192502 created "2016-06-24" @default.
• W2075192502 creator A5015084638 @default.
• W2075192502 creator A5053792437 @default.
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• W2075192502 date "2009-01-01" @default.
• W2075192502 modified "2023-10-14" @default.
• W2075192502 title "New insights on the reaction mechanisms for CO oxidation on Au catalysts" @default.
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• W2075192502 doi "https://doi.org/10.1016/j.cplett.2008.11.087" @default.
• W2075192502 hasPublicationYear "2009" @default.
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