Mechanistic insights on ethanol dehydrogenation on Pd–Au model catalysts: a combined experimental and DFT study

2017 ◽  
Vol 19 (45) ◽  
pp. 30578-30589 ◽  
Author(s):  
E. J. Evans ◽  
H. Li ◽  
Wen-Yueh Yu ◽  
G. M. Mullen ◽  
G. Henkelman ◽  
...  
Keyword(s):  
Model Catalysts ◽  
Dft Study ◽  
Ensemble Size ◽  
Ethanol Dehydrogenation ◽  
Dehydrogenation Mechanism

UHV experiments and DFT show the dependence of the ethanol dehydrogenation mechanism on the Pd ensemble size on Au(111).

A DFT study on the Cu (111) surface for ethyl acetate synthesis from ethanol dehydrogenation

2012 ◽  
Vol 258 (18) ◽  
pp. 6777-6784 ◽  
Author(s):  
Ruzhen Li ◽  
Minhua Zhang ◽  
Yingzhe Yu
Keyword(s):  
Ethyl Acetate ◽  
Dft Study ◽  
Ethanol Dehydrogenation

Selective hydrogenation of 1,3-butadiene over single Pt1/Cu(1 1 1) model catalysts: A DFT study

2019 ◽  
Vol 466 ◽  
pp. 946-955 ◽  
Author(s):  
Cun-Qin Lv ◽  
Jian-Hong Liu ◽  
Yong Guo ◽  
Gui-Chang Wang
Keyword(s):  
Selective Hydrogenation ◽  
Model Catalysts ◽  
Dft Study

CO2 Activation and Hydrogenation: A Comparative DFT Study of Ru10/TiO2 and Cu10/TiO2 Model Catalysts

2017 ◽  
Vol 147 (8) ◽  
pp. 1871-1881 ◽  
Author(s):  
Philomena Schlexer ◽  
Hsin-Yi Tiffany Chen ◽  
Gianfranco Pacchioni
Keyword(s):  
Model Catalysts ◽  
Dft Study ◽  
Co2 Activation

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study

Employing Exfoliated Graphite as Novel Support Material for Heterogeneous Model Catalysts

2019 ◽  
Author(s):  
Moritz Wolf ◽  
Nico Fischer ◽  
Michael Claeys
Keyword(s):  
Surface Area ◽  
Graphite Powder ◽  
Model Catalysts ◽  
Model Systems ◽  
Exfoliated Graphite ◽  
Support Material ◽  
Heterogeneous Model ◽  
Support Materials ◽  
Metal Support Interaction ◽  
Catalyst Systems

<p>The inert nature of graphitic samples allows for characterisation of rather isolated supported nanoparticles in model catalysts, as long as sufficiently large inter-particle distances are obtained. However, the low surface area of graphite and the little interaction with nanoparticles result in a challenging application of conventional preparation routes in practice. In the present study, a set of graphitic carbon materials was characterised in order to identify potential support materials for the preparation of model catalyst systems. Various sizes of well-defined Co<sub>3</sub>O<sub>4</sub> nanoparticles were synthesised separately and supported onto exfoliated graphite powder, that is graphite after solvent-assisted exfoliation <i>via</i> ultrasonication resulting in thinner flakes with increased specific surface area. The developed model catalysts are ideally suited for sintering studies of isolated nano-sized cobaltous particles as the graphitic support material does not provide distinct metal-support interaction. Furthermore, the differently sized cobaltous particles in the various model systems render possible studies on structural dependencies of activity, selectivity, and deactivation in cobalt oxide or cobalt catalysed reactions.</p>

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