Catalytic activity of silicon carbide nanotubes and nanosheets for oxidation of CO: a DFT study

2016 ◽  
Vol 40 (3) ◽  
pp. 2775-2784 ◽  
Author(s):  
Parisa Nematollahi ◽  
Mehdi D. Esrafili
Keyword(s):  
Silicon Carbide ◽  
Catalytic Activity ◽  
Dft Study ◽  
Oxidation Of Co ◽  
Metal Free ◽  
Silicon Carbide Nanotubes ◽  
Active Metal

The use of SiC nanosheets and nanotubes as active metal-free catalysts is recommended for the oxidation of CO.

Sensing and catalytic decomposition of hydrogen peroxide by silicon carbide nanotubes: A DFT study

2015 ◽  
Vol 115 (8) ◽  
pp. 471-476 ◽  
Author(s):  
Roghaye Nurazar ◽  
Zahra Fallah Ebrahimi ◽  
Mehdi D. Esrafili ◽  
Esmail Vessally
Keyword(s):  
Hydrogen Peroxide ◽  
Silicon Carbide ◽  
Catalytic Decomposition ◽  
Dft Study ◽  
Silicon Carbide Nanotubes

Catalytic dehydrogenation of hydrazine on silicon-carbide nanotubes: A DFT study on the kinetic issue

2015 ◽  
Vol 632 ◽  
pp. 118-125 ◽  
Author(s):  
Mehdi D. Esrafili ◽  
Vida Mokhtar Teymurian ◽  
Roghaye Nurazar
Keyword(s):  
Silicon Carbide ◽  
Dft Study ◽  
Catalytic Dehydrogenation ◽  
Silicon Carbide Nanotubes

A DFT study on the interaction between glycine molecules/radicals and the (8, 0) SiCNT

2014 ◽  
Vol 16 (33) ◽  
pp. 17988-17997 ◽  
Author(s):  
Kefu Gao ◽  
Guanghui Chen ◽  
Di Wu
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Electronic Properties ◽  
Density Functional ◽  
Dft Study ◽  
Geometrical Structures ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes ◽  
First Time ◽  
Radical Interaction

The geometrical structures, energetics and electronic properties of glycine molecules as well as dehydrogenated radical interaction with silicon carbide nanotubes (SiCNTs) are investigated based on density functional theory (DFT) for the first time.

A DFT study on the N2O reduction by CO molecule over silicon carbide nanotubes and nanosheets

RSC Advances ◽  
2016 ◽  
Vol 6 (64) ◽  
pp. 59091-59099 ◽  
Author(s):  
Parisa Nematollahi ◽  
Mehdi D. Esrafili
Keyword(s):  
Density Functional Theory ◽  
Silicon Carbide ◽  
Nitrous Oxide ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Study ◽  
N2o Reduction ◽  
Functional Theory ◽  
Silicon Carbide Nanotubes

In this work, we study the nitrous oxide (N2O) reduction by CO over zigzag (6,0) silicon carbide nanotubes (SiCNT) and nanosheets (SiCNS) by means of density functional theory calculations.

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