Adsorption and sensing characteristics of insulating gas C4F7N on 3d late transition metal-phthalocyanine:Theoretical and experimental study  

作　　者：Dachang Chen Ziang Zheng Cong Zhang Yi Luo Song Xiao Qing Miao Ke Liu Beibei Xiao 

机构地区：[1]School of Electrical and Electronic Engineering,Wuhan Polytechnic University,Wuhan,China [2]Beijing International S&T Cooperation Base for Plasma Science and Energy Conversion,Institute of Electrical Engineering,Chinese Academy of Sciences,Beijing,China [3]School of Electrical Engineering and Automation,Wuhan University,Wuhan,China [4]School of Energy and Power Engineering,Jiangsu University of Science and Technology,Zhenjiang,China

出　　处：《High Voltage》2024年第4期870-878,共9页高电压（英文）

基　　金：National Natural Science Foundation of China,Grant/Award Number:52377156;Natural Science Foundation of Hubei Province,Grant/Award Number:2022CFB941;Research Funding of WHPU,Grant/Award Number:2022RZ009。

摘　　要：Heptafluoroisobutyronitrile(C_(4)F_(7)N)is being considered as a promising alternative to the greenhouse gas SF6 in the electrical industry.However,its biotoxicity necessitates the development of gas sensing technology to detect leaked C_(4)F_(7)N.A combination of density functional theory and experiments was employed to evaluate the adsorption and sensing performance of different metal-phthalocyanines as potential sensing materials for C_(4)F_(7)N detection.The study included exploring adsorption configurations with adsorption energies,electron transfer,and adsorption distance,as well as comparisons of electronic properties,electron distribution,and density of states(DOS)among the MPcs.Furthermore,gas sensing experiments were conducted using different MPcs to detect 25-100 ppm C_(4)F_(7)N.The results revealed that Mn-Pc,Fe-Pc,Co-Pc,and Zn-Pc exhibited considerable chemical interactions,while Ni-Pc and Cu-Pc showed weaker adsorption strength.These findings were further elucidated based on the electron density and DOS of atomic orbitals.Moreover,gas sensing experiments indicated that Co-Pc demonstrated a higher response compared to Fe-Pc at the same concentration of C_(4)F_(7)N.Overall,the theoretical and experimental insights offer valuable guidance for C_(4)F_(7)N detection and provide a systematic approach to screen and explore organometallic polymer-based gas sensors applicable in various fields.

关 键 词：ADSORPTION PHTHALOCYANINE ADSORPTION 

分 类 号：O64[理学—物理化学]