Adsorption Behavior of Typical Decomposition Components of New Environmental Protection Gas CF3I on Single Walled Carbon Nanotube Doped With Pt
Cao Zhengqin1, Li Wei1, Wei Gang1, Yao Qiang2, Hu Gang1
1. School of Electrical Engineering Chongqing University of Science and Technology Chongqing 401311 China; 2. State Grid Chongqing Electric Power Company Chongqing 400015 China
Abstract：Environmental friendly insulated gas CF3I would decompose and generate to C2F6, I2, C2F5I, C2F4 and CH3I, etc. under partial discharge. In this paper, the molecular models of Pt doped (8,0) single-walled carbon nanotubes (Pt-SWCNT) and two typical CF3I partial discharge decomposition components, namely C2F6 and CH3I, were constructed and optimized based on the density functional theory (DFT). Then, the adsorption properties of C2F6 and CH3I adsorbing on Pt -SWCNT, including adsorption distance, adsorption energy, charges transfer, density of states and frontier molecular orbital, were calculated and analyzed. The results shown that the adsorption energy and charge transfer of the system C2F6 adopting on Pt-SWCNT are very small, and the change of density of states and energy gap before and after adsorption is unobvious, which indicates that Pt-SWCNT is not suitable the detection of C2F6. However, there is a strong interaction between Pt-SWCNT and CH3I where the chemisorption is priority. The energy gap of adsorption system decreases significantly after CH3I adsorption, which indicates that Pt-SWCNT have has a good sensitivity to CH3I. All the work provides a theoretical basis for the monitoring of environmentally friendly gas CF3I in gas insulated equipment.
曹政钦, 李威, 魏钢, 姚强, 胡刚. 铂掺杂单壁碳纳米管对新型环保气体CF3I典型分解产物吸附特性研究[J]. 电工技术学报, 2021, 36(17): 3564-3571.
Cao Zhengqin, Li Wei, Wei Gang, Yao Qiang, Hu Gang. Adsorption Behavior of Typical Decomposition Components of New Environmental Protection Gas CF3I on Single Walled Carbon Nanotube Doped With Pt. Transactions of China Electrotechnical Society, 2021, 36(17): 3564-3571.
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2021, Vol. 36 
