Density Functional Theory Study of SF6 Decomposed Products Over ZnO (0001) with Gas Sensing Properties
Wang Dibo1, Chen Dachang2, Pi Shoumiao2, Zhang Xiaoxing2,3, Tang Ju2,4
1. Electric Power Research Institute China Southern Power Grid Guangzhou 510663 China; 2. School of Electrical Engineering and Automation Wuhan University Wuhan 430072 China; 3. Hubei Key Laboratory for High-Efficiency Utilization of Solar Energy and Operation Control of Energy Storage System Hubei University of Technology Wuhan 430068 China; 4. State Key Laboratory of Power Transmission Equipment & System Security and New Technology Chongqing University Chongqing 400044 China
Abstract：In this work, the first-principles with density functional theory was adopted to investigate the adsorption and gas sensing properties of ZnO (0001) surface toward four types of typical SF6 decomposed products (SO2, SOF2, SO2F2 and H2S). The adsorption energy, adsorption distance, charge transfer, charge density difference (CDD), electron localization function (ELF) were calculated and compared. And also, the chemical interactions between the adsorbed gas molecule and the surface were analyzed based on the density of states (DOS) results. The results show that all these four types of molecules bring strong chemisorption behavior. Only SO2 remains its original structure but other three types of molecules all break apart with different extent. The S-F bonds in SOF2 and SO2F2 and the S-H bond rupture during the adsorption and the bond rupture processes do not show obvious energy barrier and are spontaneous reactions. Although the results in this study show that the ZnO (0001) surface exhibits strong chemical interactions and gas sensing properties to these four types of SF6 decomposed products, the large adsorption energy and the decomposition of adsorbed gas molecule bring relatively weak recovery properties. This study can provide theoretical basis and guidance for ZnO and its modified material based gas sensor to detect SF6 decomposed products.
王邸博, 陈达畅, 皮守苗, 张晓星, 唐炬. 基于密度泛函理论的SF6分解组分在ZnO(0001)吸附及传感性能研究[J]. 电工技术学报, 2020, 35(7): 1592-1602.
Wang Dibo, Chen Dachang, Pi Shoumiao, Zhang Xiaoxing, Tang Ju. Density Functional Theory Study of SF6 Decomposed Products Over ZnO (0001) with Gas Sensing Properties. Transactions of China Electrotechnical Society, 2020, 35(7): 1592-1602.
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2020, Vol. 35 
