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• W1973307851 abstract "Gold nanoparticles play a key role in catalytic processes. We investigated the kinetics of stepwise hydrogenation of acrolein on Au20 cluster model and compared with that on Au(110) surface. The rate-limiting step barrier of CC reduction is about 0.5 eV higher than that of CO hydrogenation on Au(110) surface. On Au20 nanoparticle, however, the energy barrier of the rate-determining step for CC hydrogenation turns out to be slightly lower than the value for the CO reduction. The selectivity difference on the two substrate models are attributed to different adsorption modes of acrolein: via the CC on Au20, compared to through both CC and CO on Au(110). The preference switch implies that the predicted selectivity of competitive hydrogenation depends on substrate model sensitively, and particles with more low-coordinated Au atoms than flat surfaces are favorable for CC hydrogenation, which is in agreement with experimental result." @default.
• W1973307851 created "2016-06-24" @default.
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• W1973307851 date "2010-05-13" @default.
• W1973307851 modified "2023-10-16" @default.
• W1973307851 title "Theoretical studies of acrolein hydrogenation on Au20 nanoparticle" @default.
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• W1973307851 doi "https://doi.org/10.1063/1.3407439" @default.
• W1973307851 hasPublicationYear "2010" @default.
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