Adsorption behaviour of SF6 decomposed species onto Pd4-decorated single-walled CNT: a DFT study

Metal nanocluster decorated single-walled carbon nanotubes (SWCNT) with improved adsorption behaviour towards gaseous molecules compared with intrinsic ones, have been widely accepted as a workable media for gas interaction due to their strong catalysis. In this work, Pd-4 cluster is determined as a catalytic centre to theoretically study the adsorption property of Pd-4-decorated SWCNT upon SF6 decomposed species. Results indicate that Pd-4-SWCNT possessing good responses and sensitivities towards three composed species of SF6 could realise selective detection for them according to the different conductivity changes resulting from the varying adsorption ability. The response of Pd-4-SWCNT upon three molecules in order is SOF2 > H2S > SO2, and the conductivity of the proposed material is about to increase in SOF2 and H2S systems, while declining in SO2 system. Such conclusions would be helpful for experimentalists to explore novel SWCNT-based sensors in evaluating the operating state of SF6 insulation devices. [GRAPHICS] .