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Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au3 and Au5
Guo-Jun Kang
Version 1
: Received: 21 December 2016 / Approved: 21 December 2016 / Online: 21 December 2016 (10:15:53 CET)
How to cite: Kang, G.; He, S.; Ren, X. Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au3 and Au5. Preprints 2016, 2016120109 (doi: 10.20944/preprints201612.0109.v1). Kang, G.; He, S.; Ren, X. Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au3 and Au5. Preprints 2016, 2016120109 (doi: 10.20944/preprints201612.0109.v1).
Abstract
The stepwise hydrogenation of the C=C bond and C=O group of acrolein on Au3 and Au5 model systems is investigated using the density functional theory(DFT) PW91 functional. Our results show that the C=C hydrogenation is more favorable than that of C=O bond on Au3 with the barriers of the rate-determining step being 0.35 and 0.62 eV respectively. On the other hand, the C=O reduction is preferred over the hydrogenation of the C=C bond on Au5. The corresponding barriers of the rate-determining steps are 0.45 and 0.54 eV, respectively. This demonstrated that the second hydrogenation step controls the reaction on both Au3 and Au5 for C=O and C=C hydrogenation and the C=O hydrogenation on Au5 is preferred over the hydrogenation of the C=C bond, which is helpful to address the reactivity of small size-selected supported gold clusters.
Subject Areas
acrolein; Au Cluster; DFT
Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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