Oxygen vacancy O-terminated surface: The most exposed surface of hexagonal WO3 (001) surface

Oxygen vacancy O-terminated surface is confirmed the most exposed h-WO3 (001) surface theoretically for the first time, which determine the material’s performance actually. [Display omitted] It is known that exposed surface determines material’s performance. WO3 is widely used in gas sensing and its working surface is proposed to control its sensitivity. However, the working surface, or most exposed surface with detailed surface structure remain unclear. In this paper, DFT calculation confirmed that oxygen vacancy O-terminated surface is the most exposed hexagonal WO3 (001) surface, judging from competitive adsorption of CO and O2, working surface determination for CO sensing and comparison of oxygen vacancy formation energies on different h-WO3 (001) surfaces. It is found that DFT can be a useful alternate for exposed surface determination. Our results provide new perspectives and performance explanations for material research.