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Issue 1, 2015
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Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms

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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.

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

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Publication details

The article was received on 03 Oct 2014, accepted on 07 Nov 2014 and first published on 10 Nov 2014


Article type: Paper
DOI: 10.1039/C4CY01295J
Citation: Catal. Sci. Technol., 2015,5, 134-141
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    Catalysis at the sub-nanoscale: complex CO oxidation chemistry on a few Au atoms

    N. Nikbin, N. Austin, D. G. Vlachos, M. Stamatakis and G. Mpourmpakis, Catal. Sci. Technol., 2015, 5, 134
    DOI: 10.1039/C4CY01295J

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