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Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms

Nikbin, N; Austin, N; Vlachos, DG; Stamatakis, M; Mpourmpakis, G; (2015) Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms. Catalysis Science & Technology , 2015 (1) pp. 134-141. 10.1039/C4CY01295J. Green open access

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Abstract

Au has been widely used as jewelry since ancient times due to its bulk, chemically inert properties. During the last three decades, nanoscale Au has attracted remarkable attention and has been shown to be an exceptional catalyst, especially for oxidation reactions. Herein, we elucidate a puzzle in catalysis by using multiscale computational modeling: the experimentally observed “magic number” CO oxidation catalytic behavior of sub-nanoscale Au clusters. Our results demonstrate that support effects (cluster charging), symmetry-induced electronic effects on the clusters, catalyst reconstruction, competing chemical pathways and formation of carbonate contribute to the marked differences in the observed catalytic behavior of Aun− clusters with n = 6, 8 and 10 atoms. This is the first demonstration of multiscale simulations on sub-nanoscale catalysts unraveling the magic number activity for the CO oxidation reaction on Au.

Type: Article
Title: Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms
Open access status: An open access version is available from UCL Discovery
DOI: 10.1039/C4CY01295J
Publisher version: http://dx.doi.org/10.1039/C4CY01295J
Language: English
Additional information: This journal is © The Royal Society of Chemistry 2015
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/1457397
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