Adsorption of a MoSe2-Based Sensor for Fluorocarbon Gas Decomposition Products in Gas-Insulated Switchgear: A First Principles Analysis

摘要

Gas-insulated switch cabinets play a significant rolein the powerindustry, and eco-friendly switch cabinets are the hotspot of currentdevelopment. With the research of alternative gases for SF6, fluorocarbon insulating gases possessing stable physicochemicalproperties provide a new insight for scientists. This work studiesthe sensing and adsorption properties of the Pt-MoSe2 monolayer for fluorocarbon gas characteristic decomposition productsof COF2, CF4, and C2F6 in terms of stability, adsorption energy (E (ad)), charge transfer (Q (T)), bandstructure (BS), and density of states (DOS) as well as electronicstructure based on first principles. The simulation results describedPt as an electron donor in the doping process on the MoSe2 monolayer with a binding force (E (b))of -3.739 eV. The E (ad) values ofthe COF2, CF4, and C2F6 gas systems are -0.689, -0.176, and -0.266eV, respectively. By comparing the BS and DOS of the adsorption systembefore and after, gas systems become more active, especially the COF2 system. Besides, gas molecules all play the role of an electronacceptor in the adsorption process and the Q (T) of the COF2 system is up to -0.259e. According to the analysis of this paper, Pt-doping canimprove the sensing and adsorption properties of the MoSe2 monolayer and the monolayer shows different adsorption phenomenafor three gases. The monolayer has a better adsorption effect onCOF(2), which provides a strong basis for the selective detectionof gas sensors.

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