Density functional theory study on nitrogen-doped carbon nanotubes with and without oxygen adsorption: the influence of length and diameter

New Journal of Chemistry ◽

10.1039/c1nj20525k ◽

2011 ◽

Vol 35 (11) ◽

pp. 2601 ◽

Author(s):

Xingbang Hu ◽

Chaoying Liu ◽

Youting Wu ◽

Zhibing Zhang

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Oxygen Adsorption ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Doped ◽

Nitrogen Doped Carbon

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Potential dependent and structural selectivity of the oxygen reduction reaction on nitrogen-doped carbon nanotubes: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp40087a ◽

2012 ◽

Vol 14 (33) ◽

pp. 11715 ◽

Author(s):

P. Zhang ◽

J. S. Lian ◽

Q. Jiang

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Oxygen Reduction Reaction ◽

Density Functional ◽

Reduction Reaction ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Doped ◽

Structural Selectivity ◽

Nitrogen Doped Carbon

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CO2adsorption by nitrogen-doped carbon nanotubes predicted by density-functional theory with dispersion-correcting potentials

Physical Chemistry Chemical Physics ◽

10.1039/c0cp01537g ◽

2011 ◽

Vol 13 (7) ◽

pp. 2780-2787 ◽

Author(s):

Iain D. Mackie ◽

Gino A. DiLabio

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Nitrogen Doped ◽

Nitrogen Doped Carbon

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Enhancing Catalytic Properties of Iron- and Nitrogen-Doped Carbon for Nitrogen Reduction through Structural Distortion: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c04510 ◽

2021 ◽

Author(s):

Weitao Shan ◽

Guofeng Wang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Catalytic Properties ◽

Structural Distortion ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Reduction ◽

Nitrogen Doped ◽

Nitrogen Doped Carbon

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Carbon corrosion mechanism on nitrogen-doped carbon support — A density functional theory study

International Journal of Hydrogen Energy ◽

10.1016/j.ijhydene.2021.01.148 ◽

2021 ◽

Vol 46 (24) ◽

pp. 13273-13282

Author(s):

Yunqi Li ◽

Jing Li ◽

Yang-Gang Wang ◽

Xiran Chen ◽

Mingtao Liu ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Carbon Support ◽

Corrosion Mechanism ◽

Density Functional Theory Study ◽

Carbon Corrosion ◽

Functional Theory ◽

Nitrogen Doped ◽

Nitrogen Doped Carbon

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Effects of O3 Adsorption on the Emission Properties of Single-Wall Carbon Nanotubes: A Density Functional Theory Study

Computational Science – ICCS 2006 - Lecture Notes in Computer Science ◽

10.1007/11758501_52 ◽

2006 ◽

pp. 372-378

Author(s):

B. Akdim ◽

T. Kar ◽

D. A. Shiffler ◽

X. Duan ◽

R. Pachter

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Wall Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Wall Carbon ◽

Emission Properties

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Adsorption of M Species and M2 Dimers (M = Cu, Ag, and Au) on the Pristine and Defective Single-Walled Carbon Nanotubes: A Density Functional Theory Study

The Journal of Physical Chemistry C ◽

10.1021/jp109098q ◽

2010 ◽

Vol 114 (49) ◽

pp. 21327-21337 ◽

Author(s):

Chan Inntam ◽

Jumras Limtrakul

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Density Functional Theory Study ◽

Functional Theory ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A novel experimental and density functional theory study on palladium and nitrogen doped few layer graphene surface towards glucose adsorption and electrooxidation

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2020.109684 ◽

2021 ◽

Vol 150 ◽

pp. 109684

Author(s):

Aykut Caglar ◽

Derya Düzenli ◽

Isık Onal ◽

Ilker Tezsevin ◽

Ozlem Sahin ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Graphene Surface ◽

Nitrogen Doped ◽

Layer Graphene ◽

Few Layer Graphene

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Tunable plasmons in few-layer nitrogen-doped graphene nanostructures: A time-dependent density functional theory study

Physical Review B ◽

10.1103/physrevb.93.195424 ◽

2016 ◽

Vol 93 (19) ◽

Author(s):

Xiao-qin Shu ◽

Hong Zhang ◽

Xin-lu Cheng ◽

Yoshiyuki Miyamoto

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Density Functional Theory Study ◽

Functional Theory ◽

Nitrogen Doped ◽

Nitrogen Doped Graphene ◽

Doped Graphene ◽

Dependent Density ◽

Graphene Nanostructures

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Oxygen adsorption on γ-TiAl surfaces and the related surface phase diagrams: A density-functional theory study

Acta Materialia ◽

10.1016/j.actamat.2012.11.047 ◽

2013 ◽

Vol 61 (5) ◽

pp. 1726-1738 ◽

Author(s):

Lu Wang ◽

Jia-Xiang Shang ◽

Fu-He Wang ◽

Yue Chen ◽

Yue Zhang

Keyword(s):

Density Functional Theory ◽

Phase Diagrams ◽

Density Functional ◽

Oxygen Adsorption ◽

Density Functional Theory Study ◽

Surface Phase ◽

Functional Theory

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Chemically reactive species remain alive inside carbon nanotubes: a density functional theory study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp00796j ◽

2011 ◽

Vol 13 (1) ◽

pp. 337-346 ◽

Author(s):

Takashi Yumura

Keyword(s):

Carbon Nanotubes ◽

Density Functional Theory ◽

Density Functional ◽

Reactive Species ◽

Density Functional Theory Study ◽

Functional Theory ◽

Chemically Reactive Species

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