Adsorption of SF(6) Decomposed Products over ZnO(101̅0): Effects of O and Zn Vacancies

[Image: see text] 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.