Acetone sensing mechanism of PdO-modified hexagonal WO3 (001) surface: DFT calculations

DFT calculations are used to investigate the acetone sensing mechanism of PdO-modified hexagonal WO3 (001) surface. It is concluded that compared to the pure h-WO3 (001) surface, modifying the surface with PdO could increase the available adsorption sites for acetone and leads to a sharp increase in the amount of charge transferred from acetone to the surface of the material, which contributes to a decrease in the resistance of h-WO3 (n-type...