Incorporation of Copper nanoparticles into the Nitrogen‐doped carbon derived from nitrile functionalized ionic liquid as the non‐precious heterogeneous catalytic system toward nitro compounds reduction reaction, a first principle calculation

2021 ◽  
Author(s):  
Marzie Sadat Mirhosseyni ◽  
Firouzeh Nemati ◽  
Hossein Taherpour Nahzomi
Keyword(s):  
Ionic Liquid ◽  
Nitro Compounds ◽  
Reduction Reaction ◽  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Nitrogen Doped ◽  
Heterogeneous Catalytic ◽  
Heterogeneous Catalytic System ◽  
Nitrogen Doped Carbon

Ferromagnetism and Electronic Structure in Nitrogen-Doped ZnO Nanowire: First-Principle Calculation

2011 ◽  
Vol 130-134 ◽  
pp. 1435-1438
Author(s):  
Yu Qiao Liao ◽  
Hong Kuan Yuan ◽  
An Long Kuang ◽  
Bo Wu ◽  
Yu Feng ◽  
...  
Keyword(s):  
Magnetic Moments ◽  
First Principle ◽  
Zno Nanowire ◽  
Total Moment ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Nitrogen Doped ◽  
Calculation Results ◽  
Doped Zno ◽  
Low Dimensional

The nitrogen dopants can convert the nonmagnetic ZnO into a ferromagnet based on first-principle calculations. The formation of oxygen substituted with nitrogen on the surface is much easier than that inside nanowire. Calculation results indicate per N dopant can produce a total moment of 1.00 uBin the nitrogen-doped ZnO, the magnetic moments mainly come from the unpaired 2porbit split of N atom. Our theoretical study not only demonstrates the ZnO nanowire can be magnetic even without transition-metal doping, but also suggests that introducing N dopant is an effective way to fabricate low-dimensional magnetic ZnO nanostrucres.

First-Principle Calculation of Nitrogen-Doped p-Type ZnO

2008 ◽  
Vol 24 (01) ◽  
pp. 61-66 ◽  
Author(s):  
CHEN Kun ◽  
◽  
◽  
FAN Guang-Han ◽  
ZHANG Yong ◽  
...  
Keyword(s):  
First Principle ◽  
Principle Calculation ◽  
First Principle Calculation ◽  
Nitrogen Doped

A combined study of thermodynamic and first-principle calculation for single bond energy of Cu clusters

2019 ◽  
Vol 125 (9) ◽  
pp. 094302
Author(s):  
H. Li ◽  
H. N. Du ◽  
X. W. He ◽  
Y. Y. Shen ◽  
H. X. Zhang ◽  
...  
Keyword(s):  
Bond Energy ◽  
First Principle ◽  
Single Bond ◽  
Principle Calculation ◽  
First Principle Calculation
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