Ultrasensitive ammonia (NH3) gas sensor: DFT Simulation-Directed Selection of High-Performance Metal-Doped Molybdenum Tri-oxide (α-MoO3) Nanoribbons for NH3 Detection

In this study, DFT simulation was employed to direct the selection of high-performance metal-doped MoO ₃ for NH3 sensing. Sn-doped MoO ₃ nanoribbons, predicted by the DFT simulation, were also synthesized and tested for NH ₃ gas sensing with good sensing performance. This study indicates that DFT-simulation-directed selection of high-performance materials could play a significant role in future gas sensor development.