Phosgene oxime detection by Ag-decorated and Ag-doped aluminum nitride nanotubes: Density functional theory studies

Phosgene oxime (PO) is one of the dangerous chemicals with an unknown action mechanism, and high toxicity which has widespread applications in military operations and terrorist attacks. Thus, it is of great importance to find a chemical sensor to detect the PO. Here, the impact of decorating and doping Ag metal one ability of an aluminum nitride nanotube (AlN-NT) to detect PO is explored through B97D and B3LYP-D3 as density functionals. The interaction between the pure AlN-NT with PO is a physisorption and the sensing response (SR) is around 4.7. After doping and decorating the Ag metal on the AlN-NT, the adhesion energy of PO changed from −3.8 to −16.3 and −19.6 kcal/mol, respectively. Additionally, a noticeable increase occurs in the related SR to 29.9 and 106.6. This demonstrates that there is a noticeable increase in the sensitiveness of the Ag-decorated AlN-NT (Ag@AlN-NT). According to the ED analysis, the interaction nature between PO and Ag@AlN-NT is chiefly electrostatic.