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- W2593201680 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." @default.
- W2593201680 created "2017-03-16" @default.
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- W2593201680 date "2016-12-21" @default.
- W2593201680 modified "2023-09-26" @default.
- W2593201680 title "Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au<sub>3</sub> and Au<sub>5</sub>" @default.
- W2593201680 doi "https://doi.org/10.20944/preprints201612.0109.v1" @default.
- W2593201680 hasPublicationYear "2016" @default.
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