TY - JOUR ID - 35824 TI - The adsorption of sulfur dioxide and ozone molecules on boron nitride nanotubes: A DFT study JO - Journal of Water and Environmental Nanotechnology JA - JWENT LA - en SN - 2476-7204 AU - Abbasi, Amirali AD - Molecular Simulation laboratory (MSL), Azarbaijan Shahid Madani University, Tabriz, Iran Y1 - 2019 PY - 2019 VL - 4 IS - 2 SP - 147 EP - 156 KW - Gas molecule KW - BN nanotube KW - DFT KW - charge density difference, Adsorption DO - 10.22090/jwent.2019.02.006 N2 - Density functional theory calculations were carried out to investigate the adsorption behaviors and electronic structures of SO2 and O3 molecules on the pristine boron nitride nanotubes. The structural and electronic properties of the studied systems were investigated in view of the adsorption energies, band structures and molecular orbitals. Various adsorption positions of gas molecules on the boron nitride nanotubes were examined in detail. The band structure calculations indicate that the pristine BN nanotube works as a wide band gap semiconductor, and can be applied as an efficient candidate for SO2 and O3 sensing purposes. NBO analysis reveals that SO2 acts as a charge donor, whereas O3 molecule behaves as a charge acceptor from the BN nanotube. Molecular orbital calculations indicate that the LUMOs were dominant on the nanotube surface, whereas the electronic densities in the HOMOs were mainly distributed over the adsorbed SO2 and O3 molecules. Moreover, the charge density difference calculations indicate charge accumulation on the adsorbed gas molecule. UR - https://www.jwent.net/article_35824.html L1 - https://www.jwent.net/article_35824_44ca4cd07a9ae7a8c6deca8b669ab557.pdf ER -