Nitrogen-doped carbon nanotubes functionalized by transition metal atoms: a density functional study

2010 ◽  
Vol 20 (9) ◽  
pp. 1702 ◽  
Author(s):  
Hui Feng ◽  
Jing Ma ◽  
Zheng Hu
Keyword(s):  
Carbon Nanotubes ◽  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Nitrogen Doped Carbon

Density functional study of mononitrosyls of first-row transition-metal atoms

1997 ◽  
Vol 106 (21) ◽  
pp. 8778-8787 ◽  
Author(s):  
Catherine Blanchet ◽  
Hélio A. Duarte ◽  
Dennis R. Salahub
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Atoms ◽  
Transition Metal Atoms

Systematic Density Functional Study of the Adsorption of Transition Metal Atoms on the MgO(001) Surface

1997 ◽  
Vol 101 (15) ◽  
pp. 2786-2792 ◽  
Author(s):  
Ilya Yudanov ◽  
Gianfranco Pacchioni ◽  
Konstantin Neyman ◽  
Notker Rösch
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Atoms ◽  
Transition Metal Atoms

Nitrogen-doped carbon supports with terminated hydrogen and their effects on active gold species: a density functional study

2014 ◽  
Vol 16 (46) ◽  
pp. 25498-25507 ◽  
Author(s):  
Junjie Gu ◽  
Qian Du ◽  
You Han ◽  
Zhenghua He ◽  
Wei Li ◽  
...  
Keyword(s):  
Valence State ◽  
Density Functional ◽  
Functional Study ◽  
Carbon Supports ◽  
Acetylene Hydrochlorination ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Doped Graphene ◽  
The Stability ◽  
Nitrogen Doped Carbon

The stabilities of gold species on N-doped graphene increase with its valence state. Au2Cl6 interacts preferentially with HCl on N-doped supports, enhancing the stability of Au catalysts for acetylene hydrochlorination.

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