Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au3 and Au5

Guo-Jun Kang; Shuai He; Xue-Feng Ren

doi:10.20944/preprints201612.0109.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 21 December 2016 / Approved: 21 December 2016 / Online: 21 December 2016 (10:15:53 CET)

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.

acrolein; Au Cluster; DFT

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Theoretical Studies of Acrolein Hydrogenation to Propenol and Propanal on Au₃ and Au₅

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