Adsorption of CO, CO<SUB>2</SUB>, NO and NO<SUB>2</SUB> on Boron Nitride Nanotubes: DFT Study

Abstract

The adsorption of CO, CO2, NO and CO2 gas molecules on different chiralities of single boron nitride nanotubes (BNNTs) is investigated, applying the density functional theory and using basis set 6-31 g (d,p). The energetic, electronic properties and surface reactivity have been discussed. We found that the best BNNT for adsorbing the CO, CO2, NO and NO2 gas molecules is (5,0) BNNT with adsorption energy of −0.27, −0.37 eV, −0.23 and-0.92 eV, respectively. Also, the electronic character of (5,0), (9,0), (5,5) and (6,6) BNNTs is found to be not affected by the adsorption of CO, CO2, NO and NO2 gas molecules. It is found that the dipole moments of zigzag (5,0) and (9,0) BNNTs are always higher than the armchair (5,5) and (6,6) BNNTs. Also, it is noticed that the highest dipole moment is for (9,0) BNNT.

Adsorption of NO2, HCN, HCHO and CO on pristine and amine functionalized boron nitride nanotubes by self-consistent charge density functional tight-binding method

“…This study is expected to provide a useful guidance on gas sensing application of pristine and amine functionalized BNNTs for detection of the toxic gases at room temperature. [3,31]. Also, previous theoretical studies showed that the interaction between gas molecules and BNNTs doped with metals at boron atoms was stronger than N atom of the nanotubes [3,32].Covalent/noncovalent functionalization on BNNT surfaces can improve the electronic properties of BNNTs for gas sensor applications [22,[33][34][35].…”