554 / 2017-05-14 12:24:20

Simulation study of the decomposition pathways and products of Fluoronitrile C4F7N（3M:Novec 4710）

14145,14146,6641,14147

Global Warming Potential (GWP) of SF6 is 23900 times greater than that of CO2.Therefore, SF6 was specified as greenhouse gas in the Kyoto Protocol. It has been urgent to find environment friendly alternative gases with low GWP and high dielectric strength instead of SF6. For the research of SF6 alternative gas, the first issue is the decomposition components under discharge, because toxic, corrosive gas decomposition products will cause serious damage to the environment, endanger the health of personnel and the safety of electric power apparatus. Recently, C4F7N has been widely concerned because of its excellent insulation performance. The insulation performance of C4F7N and gas mixture has been researched. However, the research of the decomposition pathways and products of C4F7N has not been reported. Therefore, this paper is devoted to exploring the possible decomposition pathways and products of C4F7N by density functional theory (DFT). First, the molecular structure, vibrational frequency and energy of C4F7N and other major molecules are calculated by Materials Studio software. Then, on the basis of the molecular model, the free energy of chemical reaction is calculated and the transition state is carried out. Last, comparing the difficulty of various possible decomposition reactions, the most likely decomposition pathways and products of C4F7N are obtained.