Abstract
The density functional B3LYP was utilized for scrutinizing the effect of Ti-doping on the sensing performance of a ZnO nano-sheet (ZnONS) in detecting phosgene. Pure ZnONS had a weak interaction with phosgene, and the sensing response (SR) was approximately 9.4. There was an increase in the energy of adsorption (E-ad) for phosgene from -5.5 to -22.8 kcal mol(-1) after the doping of a Ti atom onto the surface of ZnONS. Following the doping of Ti, there was also a dramatic increase in the SR to 84.2. The recovery time (RT) for the desorption of phosgene from the ZnONS that was doped with Ti was 16.4 s. This suggested that Ti-doped ZnONS might be used as a phosgene sensor with a high sensitivity and a shorter RT.