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.

光气肟（PO）是一种作用机制不明、毒性较高的危险化学品，在军事行动和恐怖袭击中有着广泛的应用。因此，寻找一种化学传感器来检测PO具有重要意义。在这里，通过 B97D 和 B3LYP-D3 作为密度泛函探讨了装饰和掺杂银金属对氮化铝纳米管 (AlN-NT) 检测 PO 的能力的影响。纯 AlN-NT 与 PO 之间的相互作用是物理吸附，传感响应 (SR) 约为 4.7。在AlN-NT上掺杂和装饰Ag金属后，PO的粘附能分别从-3.8变为-16.3和-19.6 kcal/mol。此外，相关 SR 显着增加至 29.9 和 106.6。这表明Ag修饰的AlN-NT（Ag@AlN-NT）的灵敏度显着增加。根据ED分析，PO与Ag@AlN-NT之间的相互作用主要是静电相互作用。