Analysis of adsorption properties of typical partial discharge gases on Ni-SWCNTs using density functional theory

To develop novel nanomaterial for online detection and diagnosis of insulated faults in SF6 insulated equipment, the nickel-doped single wall carbon nanotubes (Ni-SWCNTs) are proposed and its sensing capabilities for the measurement of typical decomposition products (SO2, SOF2 and SO2F2) of SF6 insulated gas are investigated in this work. The geometric configurations of decomposition products and (8, 0) zigzag Ni-SWCNTs, and adsorption properties are studied based on the first-principle density functional theory (DFT) methods implemented in the DMol3 package of Materials Studio. Three interaction models, single molecule, double identical molecules and double foreign molecules adsorption, have been studied to fully characterize the gas sensing mechanism under different situations. Simulation results reveal that Ni-SWCNTs have different sensitivity and selectivity to SO2 than SOF2 and SO2F2. The conductivity of Ni-SWCNTs increases in the following order: SO2 > SOF2 after SO2 and SOF2 adsorption. Conversely, the adsorption of SO2F2 onto Ni-SWCNTs slightly decreases its conductivity.