Adsorption of Ethanol by Using BN Nanotube: A DFT Study

• Main Authors: Maziar Noei, Mojgan Ghaemizadeh
• Format: Article
• Language: English
• Published: Iranian Chemical Science and Technologies Association 2014-01-01
• Series: International Journal of New Chemistry
• Subjects: sensor; nanotube; dft
• Online Access: http://www.ijnc.ir/article_7205_4aac183e4d42013dd6d388fd3e0b7ad7.pdf
• ISSN: 2645-7237; 2383-188X

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(E_ad) 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(E_ad) 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 (E_g)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.