The impact of doping titanium (Ti) upon the capability of a ZnO nanosheet (ZnO-NS) in detecting phosgene (PHG) was investigated using the density functional B3LYP. There was a weak interaction between the pristine ZnO-NS and PHG with a sensing response of around 9.4. The adsorption energy of PHG increased from-5.5 to-22.8 kcal/mol after a Ti atom was doped on the ZnO-NS. The sensing response increased noticeably to 84.2 after doping the Ti atom. The recovery time was 16.4 s after the desorption of PHG from the surface of Ti-doped ZnO-NS (Ti@ZnO-NS). The results pinpoint to the fact that it is possible to use Ti@ZnO-NS as a suitable sensor to detect PHG with a short response time and high sensitivity.
