The adsorption of NO₂, SO₂, and O₃ molecules on the Al-doped stanene nanotube: a DFT study

Adsorption of pollutant gas molecules (NO₂, SO₂, and O₃) on the surface of the Al-doped stanene nanotube was investigated within the first principle calculations of density functional theory (DFT). Adsorption mechanisms were studied by analyzing optimized structures, band structures, projected density of states (PDOS), charge density difference (CDD), molecular orbitals, and band theory. Investigation of charge transfer by Mulliken population showed that NO₂ accumulated while SO₂ and O₃ depleted charge density on the Al-doped nanotube. The differences in band structures before and after adsorption implied that the electronic characteristics of Al-doped nanotube changed dramatically in case of NO₂ adsorption, which converted Al-doped nanotube to a semiconductor material. High adsorption energy and the significant overlap between PDOS spectra indicated that the adsorption process was chemisorption for NO₂, SO₂, and O₃ on the doped nanotube with the obtained order of O₃ > SO₂ > NO₂. The results showed that the adsorption of NO₂, SO₂, and O₃ occurred on the Al-doped stanene nanotube, and that all the three gas molecules could be detected by Al-doped stanene nanotube with various detection strengths.