Theoretical study on the interaction between SF6 molecule and BaTiO3(0 0 1) surface: A DFT study

Abstract

Based on the first principle, the adsorption and decomposition process of SF6 gas molecules on the surface of BaTiO3(0 0 1) was calculated. The results show that there is a strong interaction between SF6 molecule and BaTiO3 surface, and the adsorption energy reached 4.453–4.963 eV, which is likely to be a chemical adsorption process. According to Mulliken analysis, about 1.6 e of electrons transferred from BaTiO3 surface to the SF6 gas molecule, the SF6 molecule behaved as an electron acceptor. According to density of states calculation results, there were obvious electron orbital interactions between SF6 and BaTiO3 surface atoms, especially F and O atoms, and the charge transfer process was also confirmed by the differential charge density results. The SF6 molecules interacted strongly with the BaTiO3 surface, which led to the elongation of SF bonds and made SF6 tend to undergo a decomposition process. The results indicate that BaTiO3 may have a catalytic potential for SF6 abatement and provide a simulation support for the experimental study of efficient and harmless treatment of SF6 gas.