Adsorption of Ethanol by Using BN Nanotube: A DFT Study

Document Type: Research Paper

Authors

1 Department of Chemistry, College of Chemical engineering , Mahshahr Branch, Islamic Azad University, Mahshahr, Iran

2 Department of Chemistry, College of chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran

Abstract

Electrical sensitivity of a boron nitride nanotube (BNNT)  was examined toward C2H5OH molecules by using density functional theory (DFT)  calculations . It was founding that the adsorption energy(Ead) of ethanol on the  pristine  nanotubes  is about -51.5 kJ / mol, but when  the nanotube has been doped  with Si and Al atoms , the adsorption  and recovery time changed and the sensitivity of nanotube toward ethanol was increased. Calculations showed that when the nanotube is doping ,the adsorption energy(Ead) is about -20.2 kJ/mol that leads to decrease the recovery time and also due to doping the nanotube with Si , the amount of HOMO/LUMO energy gap  (Eg)will reduce  significantly . Therefore , when C2H5OH molecule toward to BBNT, the nanotube has produced electrical signals  and it seems that  these  nanotubes can be used as adsorbents for  the sensors which are sensitive about  C2H5OH molecule. 

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