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

Pt−Co/SiO2Bimetallic Planar Model Catalysts for Selective Hydrogenation of Crotonaldehyde

2004 ◽  
Vol 108 (46) ◽  
pp. 17905-17914 ◽  
Author(s):  
Armando Borgna ◽  
Bruce G. Anderson ◽  
Abdool M. Saib ◽  
Hendrik Bluhm ◽  
Michael Hävecker ◽  
...  
Keyword(s):  
Selective Hydrogenation ◽  
Model Catalysts ◽  
Planar Model

scholarly journals Acetylene adsorption on δ-MoC(001), TiC(001) and ZrC(001) surfaces: a comprehensive periodic DFT study

2017 ◽  
Vol 19 (2) ◽  
pp. 1571-1579 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
Jose A. Rodriguez
Keyword(s):  
Selective Hydrogenation ◽  
Zirconium Carbide ◽  
Dft Study ◽  
Periodic Dft

Molybdenum, titanium, and zirconium carbide surfaces are explored theoretically as potential catalysts for selective hydrogenation from acetylene to ethylene.

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).

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

scholarly journals Selective Hydrogenation of Acrolein Over Pd Model Catalysts: Temperature and Particle-Size Effects

2016 ◽  
Vol 22 (44) ◽  
pp. 15856-15863 ◽  
Author(s):  
Casey P. O'Brien ◽  
Karl-Heinz Dostert ◽  
Swetlana Schauermann ◽  
Hans-Joachim Freund
Keyword(s):  
Particle Size ◽  
Selective Hydrogenation ◽  
Size Effects ◽  
Model Catalysts ◽  
Particle Size Effects
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