First Principles Investigation of NH3 and NO2 Adsorption on Transition Metal-Doped Single-Walled Carbon Nanotubes

Journal of Electronic Materials ◽

10.1007/s11664-019-07537-4 ◽

2019 ◽

Vol 48 (11) ◽

pp. 7226-7238

Author(s):

Chanukorn Tabtimsai ◽

Banchob Wanno ◽

Apinya Utairueng ◽

Phongchat Promchamorn ◽

Ukrit Kumsuwan

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Metal Doped ◽

No2 Adsorption ◽

Walled Carbon Nanotubes

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First-principles study of transition-metal-doped single-walled carbon nanotubes

Nanotechnology ◽

10.1088/0957-4484/16/12/061 ◽

2005 ◽

Vol 16 (12) ◽

pp. 3092-3096 ◽

Author(s):

Yu-Liang Mao ◽

Xiao-Hong Yan ◽

Yang Xiao

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Metal Doped ◽

Walled Carbon Nanotubes

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Transition Metal-Doped Polyaniline/Single-Walled Carbon Nanotubes Nanocomposites: Efficient Electrode Material for High Performance Supercapacitors

ACS Sustainable Chemistry & Engineering ◽

10.1021/sc5000072 ◽

2014 ◽

Vol 2 (5) ◽

pp. 1114-1127 ◽

Author(s):

Saptarshi Dhibar ◽

Pallab Bhattacharya ◽

Goutam Hatui ◽

Sumanta Sahoo ◽

C. K. Das

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Electrode Material ◽

High Performance ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Doped Polyaniline ◽

Metal Doped ◽

Walled Carbon Nanotubes

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Theoretical Studies of Transition-Metal-Doped Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp909490v ◽

2011 ◽

Vol 115 (19) ◽

pp. 9306-9311 ◽

Author(s):

Ya Kun Chen ◽

Lei Vincent Liu ◽

Wei Quan Tian ◽

Yan Alexander Wang

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Single Walled Carbon Nanotubes ◽

Theoretical Studies ◽

Single Walled Carbon ◽

Metal Doped ◽

Walled Carbon Nanotubes

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First-Principles Study of Electronic and Magnetic Properties of 3d Transition Metal-Filled Single-Walled Carbon Nanotubes

Japanese Journal of Applied Physics ◽

10.1143/jjap.47.2317 ◽

2008 ◽

Vol 47 (4) ◽

pp. 2317-2319 ◽

Author(s):

Koichiro Kasai ◽

Joaquin Lorenzo Valmoria Moreno ◽

Melanie Yadao David ◽

Abdulla Ali Abdulla Sarhan ◽

Nobuaki Shimoji ◽

...

Keyword(s):

Carbon Nanotubes ◽

Magnetic Properties ◽

Transition Metal ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

Electronic And Magnetic Properties ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Self-assembly control of water-solubilised single-walled carbon nanotubes by combination of reduction and ligand exchange reactions of transition metal complexes

Supramolecular Chemistry ◽

10.1080/10610278.2010.514905 ◽

2011 ◽

Vol 23 (1-2) ◽

pp. 102-105 ◽

Author(s):

Kazuyuki Nobusawa ◽

Atsushi Ikeda ◽

Jun-ichi Kikuchi

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Self Assembly ◽

Ligand Exchange ◽

Single Walled Carbon Nanotubes ◽

Exchange Reactions ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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A Density Functional Study on Transition-Metal-Coated Single-Walled Carbon Nanotubes

The Journal of Physical Chemistry C ◽

10.1021/jp7108253 ◽

2008 ◽

Vol 112 (25) ◽

pp. 9128-9132 ◽

Author(s):

Guo Wang ◽

Yuanhe Huang

Keyword(s):

Carbon Nanotubes ◽

Transition Metal ◽

Density Functional ◽

Single Walled Carbon Nanotubes ◽

Functional Study ◽

Density Functional Study ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Band-gap formation in(n,0)single-walled carbon nanotubes(n=9,12,15,18): A first-principles study

Physical Review B ◽

10.1103/physrevb.72.073404 ◽

2005 ◽

Vol 72 (7) ◽

Author(s):

Takashi Miyake ◽

Susumu Saito

Keyword(s):

Carbon Nanotubes ◽

Band Gap ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Gap Formation ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes

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Effects of doping nitrogen atoms on the structure and electronic properties of zigzag single-walled carbon nanotubes through first-principles calculations

Nanotechnology ◽

10.1088/0957-4484/18/16/165702 ◽

2007 ◽

Vol 18 (16) ◽

pp. 165702 ◽

Author(s):

S S Yu ◽

Q B Wen ◽

W T Zheng ◽

Q Jiang

Keyword(s):

Carbon Nanotubes ◽

Electronic Properties ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

First Principles Calculations ◽

Single Walled Carbon ◽

Walled Carbon Nanotubes

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Dopamine sensing by boron and nitrogen co-doped single-walled carbon nanotubes: A first-principles study

Applied Surface Science ◽

10.1016/j.apsusc.2018.12.137 ◽

2019 ◽

Vol 473 ◽

pp. 59-64 ◽

Author(s):

Chen-Hao Yeh ◽

Yung-Jou Hsiao ◽

Jyh-Chiang Jiang

Keyword(s):

Carbon Nanotubes ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Single Walled Carbon ◽

First Principles Study ◽

Walled Carbon Nanotubes ◽

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Dissociative adsorption of O2 on negatively charged nitrogen-doped single-walled carbon nanotubes: first-principles calculations

RSC Advances ◽

10.1039/c6ra14023h ◽

2016 ◽

Vol 6 (87) ◽

pp. 84155-84163 ◽

Author(s):

Divya Srivastava ◽

Kari Laasonen

Keyword(s):

Carbon Nanotubes ◽

Dft Calculations ◽

First Principles ◽

Single Walled Carbon Nanotubes ◽

Dissociative Adsorption ◽

First Principles Calculations ◽

Nitrogen Doped ◽

Single Walled Carbon ◽

Additional Charges ◽

Walled Carbon Nanotubes

Spin unrestricted DFT calculations have been used to study the molecular and dissociative adsorption of O2 on achiral substitutional nitrogen-doped single-walled carbon nanotubes with and without additional charges.

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