Adsorption and dehydrogenation of methanol on alkali-cation-exchanged zeolite: A first-principles density functional study

2010 ◽  
Vol 127 (1-2) ◽  
pp. 90-95 ◽  
Author(s):  
Lihua Kang ◽  
Keli Han
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Alkali Cation ◽  
Functional Study ◽  
Zeolite A ◽  
Density Functional Study

2-Chlorophenol adsorption on Cu(100): First-principles density functional study

2008 ◽  
Vol 602 (8) ◽  
pp. 1554-1562 ◽  
Author(s):  
Mohammednoor Altarawneh ◽  
Marian W. Radny ◽  
Phillip V. Smith ◽  
John C. Mackie ◽  
Eric M. Kennedy ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Effect of Zn2+/Zn layer on H2 dissociation on Ruthenium (0001) surface: A first principles density functional study

2007 ◽  
Vol 807 (1-3) ◽  
pp. 185-189 ◽  
Author(s):  
Pei-Qing Yuan ◽  
Yue-Ming Ma ◽  
Zhen-Min Cheng ◽  
Yi-An Zhu ◽  
Wei-Kang Yuan
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Adsorptions and diffusions of carbon atoms on the surface and in the subsurface of Co (200): A first-principles density-functional study

2014 ◽  
Vol 23 (8) ◽  
pp. 086802
Author(s):  
Liang Qiao ◽  
Shu-Min Wang ◽  
Xiao-Ming Zhang ◽  
Xiao-Ying Hu ◽  
Yi Zeng ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study

Hydrogenation of cyclohexene over Ru–Zn/Ru(0001) surface alloy: A first principles density functional study

2009 ◽  
Vol 301 (1-2) ◽  
pp. 140-145 ◽  
Author(s):  
Pei-Qing Yuan ◽  
Bing-Qiang Wang ◽  
Yue-Ming Ma ◽  
Hui-Min He ◽  
Zhen-Min Cheng ◽  
...  
Keyword(s):  
First Principles ◽  
Density Functional ◽  
Surface Alloy ◽  
Functional Study ◽  
Density Functional Study
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