. Two gold surfaces and a cluster with remarkable reactivity for CO oxidation, a density functional theory study. Topics in Catalysis, 54(5-7), 415-423. DOI: 10.1007/s11244-011-9672-3 DOI: 10.1007/s11244-011-9672-3 Document status and date: Published: 01/01/2011 Document Version: Publisher's PDF, also known as Version of Record (includes final page, issue and volume numbers) Please check the document version of this publication: • A submitted manuscript is the version of the article upon submission and before peer-review. There can be important differences between the submitted version and the official published version of record. People interested in the research are advised to contact the author for the final version of the publication, or visit the DOI to the publisher's website. • The final author version and the galley proof are versions of the publication after peer review. • The final published version features the final layout of the paper including the volume, issue and page numbers. Link to publication General rights Copyright and moral rights for the publications made accessible in the public portal are retained by the authors and/or other copyright owners and it is a condition of accessing publications that users recognise and abide by the legal requirements associated with these rights. • Users may download and print one copy of any publication from the public portal for the purpose of private study or research. • You may not further distribute the material or use it for any profit-making activity or commercial gain • You may freely distribute the URL identifying the publication in the public portal. Abstract We calculate the energetics of CO oxidation on extended surfaces of particular structures chosen to maximize their reactivity towards either O 2 dissociation, after which CO ? O to CO 2 is a facile reaction, or to CO 2 from molecular O 2 and CO. We identified two configurations of Au atoms for which the energetics of these reactions are feasible. A site consisting of four Au atoms in a square geometry appears well suited for dissociating oxygen. A Au 38 cluster exposing this site provides the most favourable energetics for the CO oxidation
