Characterization of a Sample of Single-Walled Carbon Nanotube Array by Nitrogen Adsorption Isotherm and Density Functional Theory

Langmuir ◽  
2003 ◽  
Vol 19 (15) ◽  
pp. 6088-6096 ◽  
Author(s):  
Xianren Zhang ◽  
Wenchuan Wang ◽  
Jianfeng Chen ◽  
Zhigang Shen
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Nitrogen Adsorption ◽  
Functional Theory ◽  
Nanotube Array ◽  
Single Walled Carbon Nanotube ◽  
Nitrogen Adsorption Isotherm ◽  
Carbon Nanotube Array

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

scholarly journals Study on the adsorption of 2,4-dichlorophenoxyacetic acid on carbon nanotube by means of density functional theory

2021 ◽  
Vol 10 (1) ◽  
pp. 8-12
Author(s):  
Ha Nguyen Thi Thu ◽  
Anh Tran Thi Van ◽  
Anh Nguyen Ha
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Dichlorophenoxyacetic Acid ◽  
Functional Theory ◽  
Catalytic Systems ◽  
Single Walled Carbon Nanotube ◽  
Metal Atoms ◽  
2,4 Dichlorophenoxyacetic Acid

The adsorption of 2,4-dichlorophenoxyacetic acid (2,4-D) on the catalytic systems comprising a transition metal (Fe, Ag) on a single walled carbon nanotube (CNT) has been investigated using density functional theory method. The adsorption energy, charges on atoms, bond orders have been calculated and analysed. The obtained results indicate that the adsorption of 2,4-D on the pristine CNT is physical of nature. Metal atoms can easily be doped on CNT due to the formation of chemical bonds. The M-CNT systems (M = Fe, Ag) have the ability to chemically adsorb 2,4-D. The results have also shown that the Fe-CNT is more effective at adsorbing 2,4-D as compare to the Ag-CNT.

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