Theoretical Exploration of C4F7N Decompositions on GeSe Monolayers for Gas Sensing Based on DFT Method

被引：10
作者：
Sang, Tian-Yi [1 ]
Sun, Hao [1 ]
Hu, Xiqian [1 ]
Li, Tao [1 ]
Guo, Liang-Yan [1 ]
Peng, Zhirong [1 ]
Wang, Guanya [1 ]
Zhu, Congcong [1 ]
Zou, Simin [1 ]
Zhang, Xiao [1 ,2 ]
Wang, Sijie [1 ]
Li, Wen [1 ]
Chen, Weigen [1 ]
机构：
[1] Chongqing Univ, Sch Elect Engn, State Key Lab Power Transmiss Equipment & Syst Se, Chongqing 400044, Peoples R China
[2] Chongqing Univ, Coll Mech & Vehicle Engn, Sch Elect Engn, State Key Lab Mech Transmiss, Chongqing 400044, Peoples R China
来源：
IEEE SENSORS JOURNAL | 2022年 / 22卷 / 14期
关键词：
C4F7N decompositions; density functional theory; gas sensor; GeSe monolayer; SF6; DECOMPOSITION; PARTIAL DISCHARGE; ADSORPTION; INSULATION; MIXTURE; CO2; BREAKDOWN; CHINA; SOF2;
D O I：
10.1109/JSEN.2022.3184033
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
On account of its superior insulating perfor-mance and low global warming potential (GWP), C4F7N has been the focus of replacing SF6. Based on density functional theory, the adsorption mechanism and electrical char-acteristics of GeSe monolayer towards C4F7N decomposition species (COF2, CF4, CF3CN and C2F6CN) are explored to investigate the feasibility of GeSe gas sensors. Compared with other decomposition products, GeSe monolayers are more capable of capturing for C2F6CN, as evidenced by the smallest band gap (0.781 eV) and the highest adsorption energy (-0.427 eV). The adsorption behaviors lead to a larger GeSe band gap and thus a decrease in the conductivity of the adsorption system. The adsorption types of GeSe for four gases are all physical adsorption and can have good desorption properties at room temperature (298 K) with the adsorption capabilities: C2F6 CN>CF3CN>COF2>CF4. Theoretically, GeSe monolayers can be used to create a novel gas sensor for and industrial application, which can be utilized to monitor and diagnose high-voltage insulated equipment in real time.
引用
收藏
页码：13915 / 13920
页数：6
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