First Principles Studies of Nitrogen Doped Carbon Nanotubes for Dioxygen Reduction

2010 ◽  
Vol 114 (8) ◽  
pp. 3371-3375 ◽  
Author(s):  
Shizhong Yang ◽  
Guang-Lin Zhao ◽  
Ebrahim Khosravi
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Nitrogen Doped ◽  
Dioxygen Reduction ◽  
Nitrogen Doped Carbon

O2 and H2O2 transformation steps for the oxygen reduction reaction catalyzed by graphitic nitrogen-doped carbon nanotubes in acidic electrolyte from first principles calculations

2015 ◽  
Vol 17 (34) ◽  
pp. 21950-21959 ◽  
Author(s):  
Yuhang Li ◽  
Guoyu Zhong ◽  
Hao Yu ◽  
Hongjuan Wang ◽  
Feng Peng
Keyword(s):  
Carbon Nanotubes ◽  
Oxygen Reduction Reaction ◽  
Oxygen Reduction ◽  
First Principles ◽  
Reduction Reaction ◽  
First Principles Calculations ◽  
Nitrogen Doped ◽  
Acidic Electrolyte ◽  
Nitrogen Doped Carbon ◽  
Mixed Mechanism

DFT calculations reveal a mixed mechanism for the oxygen reduction reaction catalyzed by nitrogen-doped carbon nanotubes in acidic electrolyte.

Ab initio study of hydrogen chemisorption in nitrogen-doped carbon nanotubes

2016 ◽  
Vol 18 (36) ◽  
pp. 25663-25670 ◽  
Author(s):  
Julian David Correa ◽  
Elizabeth Florez ◽  
Miguel Eduardo Mora-Ramos
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Density Functional ◽  
Periodic Boundary ◽  
Periodic Boundary Conditions ◽  
Hydrogen Chemisorption ◽  
Ab Initio Study ◽  
Functional Theory ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

The electronic structure of single walled nitrogen-doped carbon nanotubes is calculated by first principles using density functional theory within the supercell approach with periodic boundary conditions.

First principles prediction of nitrogen-doped carbon nanotubes as a high-performance cathode for Li–S batteries

RSC Advances ◽  
2013 ◽  
Vol 3 (37) ◽  
pp. 16775 ◽  
Author(s):  
Zhiguo Wang ◽  
Xinyue Niu ◽  
Jie Xiao ◽  
Chongmin Wang ◽  
Jun Liu ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
High Performance ◽  
Nitrogen Doped ◽  
Nitrogen Doped Carbon

scholarly journals First-principles computational investigation of nitrogen-doped carbon nanotubes as anode materials for lithium-ion and potassium-ion batteries

RSC Advances ◽  
2019 ◽  
Vol 9 (30) ◽  
pp. 17299-17307 ◽  
Author(s):  
Chengxi Zhao ◽  
Yunxiang Lu ◽  
Honglai Liu ◽  
Linjiang Chen
Keyword(s):  
Carbon Nanotubes ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
Potassium Ion ◽  
Computational Investigation ◽  
Nitrogen Doped ◽  
And Migration ◽  
Nitrogen Doped Carbon

First-principles simulations reveal atomistic mechanisms for adsorption and migration of lithium and potassium on nitrogen-doped carbon nanotubes.

Electronic Structure and Field‐Emission Properties of Nitrogen‐Doped Carbon Nanotubes

2006 ◽  
Vol 14 (2-3) ◽  
pp. 151-164 ◽  
Author(s):  
A. V. Okotrub ◽  
L. G. Bulusheva ◽  
V. V. Belavin ◽  
A. G. Kudashov ◽  
A. V. Gusel'nikov ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Structure ◽  
Field Emission ◽  
Emission Properties ◽  
Nitrogen Doped ◽  
Field Emission Properties ◽  
Nitrogen Doped Carbon
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