A theoretical survey on the chlorine dioxide (ClO2) and its decomposed species detection by the AlN nanotube in presence of environmental gases

The adsorption of N 2 , O 2 , H 2 O, hydrogen chloride (HCl), Cl 2 , hypochlorous acid (HClO), and ClO 2 gases was explored onto an AlN nanotube (AlNNT) through density functional theory computations. As N 2 , O 2 , H 2 O, HCl, Cl 2 , and HClO approach the AlNNT, their adsorption releases 7.1, 12.6, 22.3, 26.5, 30.2, and 41.2 kJ/mol of energy, respectively, indicating a physisorption. In addition, the electronic properties of the nanotube do not change significantly. As chlorine dioxide (ClO 2 ) approaches the AlNNT, its adsorption releases 97.4 kJ/mol of energy. Electronic analysis showed that the AlNNT HOMO–LUMO gap reduces from 4.10 to 2.80 eV (~ − 31.7%) by ClO 2 adsorption and the electrical conductivity increases significantly. Therefore, the AlNNT can generate electrical signals when the ClO 2 molecules approach, being a hopeful sensor. It was found that this nanotube can selectively detect ClO 2 gas among the mentioned molecules. The recovery time for the AlNNT was computed to be 8.0 s for ClO 2 desorption, representing a short recovery time. Graphical abstract