DFT study of CO sensing mechanism on hexagonal WO3 (0Â 0Â 1) surface: The role of oxygen vacancy

In this work, density functional theory (DFT) calculations have been used to study the adsorption of CO on the oxygen deficient hexagonal WO3 (h-WO3) (0 0 1) surface. Two different situations including the O- and WO-terminated h-WO3 (0 0 1) surfaces are considered. The influence of surface defect density is also concerned. Calculations proposed that the oxygen vacancy exert negative effects on the sensing ability of the h-WO3 material. Under relatively higher defect density, the presence of the oxygen vacancy on both of the O and WO-terminated (0 0 1) surfaces all decreases their sensitivity to CO gas to some extent, while they are still sensitive enough to detect CO gas with the charge transfers of 0.498 and 0.129 e, respectively. Whereas, under lower defect density, calculations indicated that the sensitivity of the material can be lowered largely.