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

Abstract

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.

Melamine-Assisted Thermal Activation Method for Vacancy-Rich ZnO: Calcination Effects on Microstructure and Photocatalytic Properties

“…The order of k values of different ZnO/melamine ratios was 0.0263 min −1 (1.2:1) > 0.0169 min −1 (0.8:1) > 0.0079 min −1 ~0.0065 min −1 (0.6:1, 1.0:1, 1.4:1). It is known that ZnO with more non-polar (100) planes could exhibit better photocatalytic properties [ 11 , 22 ]. XRD analyses demonstrated that the oriented growth of ZnO rods in ZnO-X varied according to different ZnO/melamine ratios ( Figure 1 and Figure S1 ).…”

“…However, it has been reported that ZnO with non-polar planes could exhibit higher stability and properties. For example, ZnO with non-polar (100) planes showed higher gas-sensing properties compared to that with polar (001) planes [ 11 ]. Therefore, the performance of ZnO is expected to improve by combining defect engineering with orientation growth.…”

Exploring the Evolution Mechanism of Sulfur Vacancies by Investigating the Role of Vacancy Defects in the Interaction between H2S and the FeS(001) Surface

“…The formation energy of vacancy defects is defined by the following formula Here, E V Fe /V S –FeS and E FeS denote the total energy of the FeS(001) model containing V Fe /V S and the perfect surface, respectively. The μ i represents the atomic chemical potential introduced by the formation of V Fe /V S .…”

Analysis of the adsorption characteristics of SF6 and its decomposition products in ZIF-67: based on GCMC and DFT

“…Traditional adsorption materials such as molecular sieves, metal oxides, and carbon materials have low efficiency in capturing SF 6 applications due to problems such as low specific surface area and poor adsorption selectivity [4]. In recent years, metal-organic frameworks (MOFs) not only have high specific surface area but also have dense and homogeneous microporous distribution, making them good gas storage material [5][6][7]. ZIFs are a class of zeolitic imidazole skeletons in MOFs made by the coordination of organic ligands with metal ions [8][9][10], where ZIF-67 has metal Co as the metal center cross-linked with organic imidazole esters to form a polyhedral skeleton structure [11][12][13].…”