Adsorption of ethanol by using BN nanotube: A DFT study

Electrical sensitivity of a boron nitride nanotube (BNNT) was examined toward C H OH 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 C H OH 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 C H OH molecule.

کلیدواژه ها:

Sensor ، nanotube ، DFT