Paper Information

Journal:   JOURNAL OF THE IRANIAN CHEMICAL SOCIETY(JICS)   JUNE 2014 , Volume 11 , Number 3; Page(s) 725 To 731.
 
Paper: 

DENSITY FUNCTIONAL STUDY ON THE SENSING PROPERTIES OF NANO-SIZED BEO TUBE TOWARD H2S

 
 
Author(s):  AHMAD AGHAEI NASTARAN, NOEI MAZIAR*
 
* DEPARTMENT OF CHEMISTRY, MAHSHAHR BRANCH, ISLAMIC AZAD UNIVERSITY, MAHSHAHR, IRAN
 
Abstract: 

Using density functional calculations, we have investigated the adsorption of a H2S molecule on the pristine and Si-doped BeO nanotubes (BeONT). It was found that the H2S molecule is physically adsorbed on the pristine BeONT with adsorption energies ranging from 3.0 to 4.2 kcal/mol. Substituting a Be or O atom of the tube by Si increases the adsorption energy to 6.9–17.2 kcal/mol. We found that substituting an O atom by Si makes the electronic properties of the BeONT strongly sensitive to the H2S molecule. Therefore, the process of Si doping provides a good strategy for improving the sensitivity of BeONT to toxic H2S, which cannot be trapped and detected by the pristine BeONT. Also, the emitted electron current density from the SiOBeONT will be significantly increased after the H2S adsorption. Look.

 
Keyword(s): SENSOR, DFT, NANOTUBES, HYDROGEN SULFIDE
 
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