A density functional study on nitrogen-doped carbon clusters CnN3− (n=1–8)

2004 ◽  
Vol 121 (23) ◽  
pp. 11661-11667 ◽  
Author(s):  
Mingdan Chen ◽  
Jianwen Liu ◽  
Li Dang ◽  
Qianer Zhang ◽  
C. T. Au
Keyword(s):  
Density Functional ◽  
Functional Study ◽  
Carbon Clusters ◽  
Density Functional Study ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

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.

Dissociation of oxygen on pristine and nitrogen-doped carbon nanotubes: a spin-polarized density functional study

RSC Advances ◽  
2014 ◽  
Vol 4 (29) ◽  
pp. 15225-15235 ◽  
Author(s):  
Divya Srivastava ◽  
Toma Susi ◽  
Maryam Borghei ◽  
Laasonen Kari
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional ◽  
Oxygen Adsorption ◽  
Functional Study ◽  
Nitrogen Doped ◽  
Spin Polarized ◽  
Adsorption Energies ◽  
Different Diameters ◽  
Nitrogen Doped Carbon ◽  
Walled Carbon Nanotubes

The oxygen adsorption energies for pristine and N-doped single-walled carbon nanotubes of different diameters.

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