Adsorption and decomposition of SF6 molecule on α-Al2O3 (0 0 0 1) surface: a DFT study
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Based on the first principle, the interaction process between SF6 molecule and α-Al2O3 (0 0 0 1) surface was calculated. The results show that, under five adsorption sites, SF6 can form a relatively stable chemical adsorption at the O-3 site on α-Al2O3 (0 0 0 1) surface, while the other sites mainly showed physical adsorption processes. At O-3 site, 0.664 e electrons were transferred from α-Al2O3 to the SF6 molecule, and DOS analysis indicates that there was a strong electron orbital interaction between S and F atoms in SF6 and Al and O atoms on α-Al2O3 surface. After the adsorption, the molecule structure of SF6 changed significantly, the S–F bonds were elongated and partially broken, and the whole SF6 showed a tendency to be close to the surface of α-Al2O3. The energy barrier for SF6 decomposition was 0.147 eV. The results show the adsorption and decomposition process of SF6 molecules on the surface of α-Al2O3, which proves that α-Al2O3 has certain catalytic properties. The results indicate a simulation support for the efficient and harmless treatment of SF6 gas with Al2O3 catalysts.
KeywordsSF6 α-Al2O3 (0 0 0 1) Adsorption DFT study
This study is funded by National Natural Science Foundation of China (NSFC, Funding Number is 51777144) and China State Grid Corporation Science and Technology Project (SGHB0000KXJS 1800554).