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.

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.

Theoretical study on mechanical properties of polyethylene–SWCNT complexes

2016 ◽  
Vol 30 (03) ◽  
pp. 1650012
Author(s):  
Igor K. Petrushenko
Keyword(s):  
Mechanical Properties ◽  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Young’S Modulus ◽  
Density Functional ◽  
Theoretical Study ◽  
Young's Modulus ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Orbital Hybridization

This paper studies the mechanical properties of polyethylene (PE)–Single-walled carbon nanotube (SWCNT) complexes by using density functional theory (DFT). At the PBE/SVP level, the Young’s modulus of the complexes is obtained as a function of PE content. It is established that, with increasing number of PE chains attached to the SWCNTs, the Young’s modulus monotonically decreases. The density of states (DOS) results show that no orbital hybridization exists between the PE chains and nanotubes. The results of this work are of importance for the design of composite materials employing SWCNTs.

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