Adsorption and dehydrogenation mechanism of methane on clean and oxygen-covered Pd (1 0 0) surfaces: A DFT study

2014 ◽  
Vol 320 ◽  
pp. 256-262 ◽  
Author(s):  
Zhao Jiang ◽  
Bin Wang ◽  
Tao Fang
Keyword(s):  
Dft Study ◽  
Dehydrogenation Mechanism

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).

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
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