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Computational studies on chemically engineered carbon nanotubes as HCl sensor

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Title Statement Computational studies on chemically engineered carbon nanotubes as HCl sensor
 
Added Entry - Uncontrolled Name Haghtalab, Taghi ; Department of Chemistry, Payame Noor University, 19395-4697, Tehran, Iran
Soleymanabadi, Hamed ; Young Researchers and Elite club, Shahr-e Rey Branch, Islamic Azad University, Tehran, Iran
 
Uncontrolled Index Term theoretical & quantum chemistry
Theoretical chemistry, Electronic properties, Sensors, Hydrogen chloride sensors, Nanostructures, Carbon nanotubes, Functionalised carbon nanotubes
 
Summary, etc. <p style="text-align: justify;">The effect of functionalization on the sensing properties of a single-walled carbon nanotube in terms of work function and HOMO-LUMO gap changes has been studied by using density functional calculations. Our findings explain the experimental data on the electrical behavior of the SWNTs upon HCl adsorption. Protonation of the basic group induces an electron transfer from the semiconducting SWNTs, thereby altering the HOMO and LUMO levels and significantly changing the electronic properties and work function. The performance of the pyridinol functionalized SWNT as an HCl gas sensor is shown to be superior to the other studied materials, in terms of both response signal and reversibility time. These results are in good agreement with the experimental reports.</p>
 
Publication, Distribution, Etc. Indian Journal of Chemistry -Section A (IJCA)
2020-12-23 11:05:42
 
Electronic Location and Access application/pdf
http://op.niscair.res.in/index.php/IJCA/article/view/10828
 
Data Source Entry Indian Journal of Chemistry -Section A (IJCA); ##issue.vol## 55, ##issue.no## 6 (2016): INDIAN JOURNAL OF CHEMISTRY - SECTION A
 
Language Note en
 
Nonspecific Relationship Entry http://op.niscair.res.in/index.php/IJCA/article/download/10828/30469
http://op.niscair.res.in/index.php/IJCA/article/download/10828/32270
 
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