Adsorption of SF6 Decomposed Products over ZnO(101̅0): Effects of O and Zn Vacancies

We carried out a density functional theory study to investigate the adsorption behavior of four kinds of SF 6 decomposed products over the ZnO(101̅0) surface. The effects of O and Zn vacancies on the surface were also considered. For perfect ZnO(101̅0) surface, the adsorption of SO 2 and H 2 S exhibits stronger chemical interactions compared to the adsorption of SOF 2 and SO 2 F 2 . For SO 2 and H 2 S adsorption, there may exist new chemical bond formation between the molecule and the surface and the H 2 S molecule experiences one H-S broken bond. The introduction of O vacancy cannot obviously enhance the chemical interactions between these four molecules and the surface. However, the Zn vacancy on the surface can significantly elevate the chemical interactions between SO 2 /H 2 S and the surface. The two-coordinated O atom (O 2c ) on the surface plays an important role. For SO 2 and H 2 S adsorption, the S atom in SO 2 or H 2 S tends to bond to the O 2c atom, bringing much larger adsorption energy compared to the adsorption over the perfect ZnO(101̅0) surface. This work can provide a basis for surface modification of ZnO in applications to detecting SF 6 decomposed products by theoretical evaluation.