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

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.