Simulating Gold’s Structure-Dependent Reactivity: Nonlocal Density Functional Theory Studies of Hydrogen Activation by Gold Clusters, Nanowires, and Surfaces

2014 ◽  
Vol 118 (29) ◽  
pp. 15693-15704 ◽  
Author(s):  
John J. Determan ◽  
Salvador Moncho ◽  
Edward N. Brothers ◽  
Benjamin G. Janesko
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gold Clusters ◽  
Functional Theory ◽  
Hydrogen Activation

The structures of cationic gold clusters probed by far-infrared spectroscopy

2020 ◽  
Vol 22 (20) ◽  
pp. 11572-11577 ◽  
Author(s):  
Piero Ferrari ◽  
Gao-Lei Hou ◽  
Olga V. Lushchikova ◽  
Florent Calvo ◽  
Joost M. Bakker ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Infrared Spectroscopy ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Far Infrared ◽  
Gold Clusters ◽  
Far Infrared Spectroscopy ◽  
Functional Theory ◽  
Infrared Multiple Photon Dissociation ◽  
Cationic Gold

Far-infrared multiple photon dissociation spectroscopy is used in combination with density functional theory calculations to determine the structures of isolated Aun+ (n ≤ 9) clusters.

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

2016 ◽  
Author(s):  
Guo-Jun Kang ◽  
Shuai He ◽  
Xue-Feng Ren
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gold Clusters ◽  
The Other ◽  
Model Systems ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Rate Determining Step ◽  
The Density Functional Theory ◽  
Supported Gold

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.

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