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Platinum modified MoS2 monolayer for adsorption and gas sensing of SF6 decomposition products: a DFT study
High Voltage ( IF 4.4 ) Pub Date : 2019-09-16 , DOI: 10.1049/hve.2019.0170
Yingang Gui 1 , Jinzhi Shi 1 , Pingan Yang 2 , Tao Li 1 , Chao Tang 1 , Lingna Xu 1
Affiliation  

In the long-running of sulphur hexafluoride (SF6)-insulated equipment, SF6 inevitably decomposes to various decomposition products under electric discharge, including SOF2 and SO2F2. In this work, single Pt modified molybdenum disulphide (Pt-MoS2) monolayer, and double Pt modified molybdenum disulphide (Pt2-MoS2) monolayer are proposed to analyse its adsorption and sensing properties to SOF2 and SO2F2 with single and double gas molecules adsorption based on density functional theory. The adsorption energy, density of states, and molecular orbit theory are employed to analyse the adsorption and sensing mechanism. It turns out that the Pt-MoS2 and Pt2-MoS2 present outstanding adsorption capacity to gas molecules. Specifically, double SOF2 adsorption on Pt2-MoS2 shows the best adsorption performance, and the conductivity of the adsorption system changes the most in the adsorption process. Overall, both Pt-MoS2 and Pt2-MoS2 perform as an excellent gas sensor. This study provides a theoretical basis to develop Pt-MoS2 and Pt2-MoS2 based materials for SOF2 and SO2F2 detection in SF6-insulated equipment.



中文翻译:

DFT研究:铂改性的MoS2单层用于SF6分解产物的吸附和气敏

在六氟化硫(SF 6)绝缘设备的长期运行中,SF 6不可避免地在放电下分解为各种分解产物,包括SOF 2和SO 2 F 2。在这项工作中,提出了单Pt改性的二硫化钼(Pt-MoS 2)单层和双Pt改性的二硫化钼(Pt 2 -MoS 2)单层,以分析其对SOF 2和SO 2 F 2的吸附和传感特性。基于密度泛函理论的单气体和双气体分子吸附 利用吸附能,态密度和分子轨道理论分析了吸附和传感机理。事实证明,Pt-MoS 2和Pt 2 -MoS 2对气体分子表现出优异的吸附能力。具体地,在Pt 2 -MoS 2上的双重SOF 2吸附显示出最佳的吸附性能,并且在吸附过程中吸附系统的电导率变化最大。总体而言,Pt-MoS 2和Pt 2 -MoS 2表现出色的气体传感器。这项研究为开发用于SF 6绝缘设备中SOF 2和SO 2 F 2检测的基于Pt-MoS 2和Pt 2 -MoS 2的材料提供了理论基础。

更新日期:2019-09-16
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