adsorption of ethanol by using bn nanotube: a dft study

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 – 20.2kj/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.