Theoretical study of the adsorption of SF6 decomposition components on Ni (111) surface

SF6 insulation gas decomposes to various decomposition products: SO2, SOF2, SO2F2, because of partial discharge in SF6-insulated equipment. In order to ensure the running stability of equipment, Ni(1 1 1) adsorbent material is applied to remove these decomposition products. The adsorption properties of SF6 decomposed gas (SO2, SOF2, SO2F2) on Ni(1 1 1) surface are calculated to analyze its adsorption capacity and mechanism based on the density functional theory. The calculation results show that all adsorption processes are exothermic. The adsorption capacity of Ni(1 1 1) surface to SO2 is obviously larger than that to SOF2 and SO2F2 . Though there are 0.54 eV and 0.61 eV reaction energy barrier for SOF2 and SO2F2 respectively, it is still easy to be crossed, resulting in the good adsorption of Ni(1 1 1) to SOF2 and SO2F2. The charge transfer, the density of states and the molecular orbital during the adsorption process were analyzed in order to analyze the adsorption mechanism. This study provides constructive suggestions to prepare Ni(1 1 1) sorbent for SF6 decomposition component removal.