Adsorption of a MoSe<sub>2</sub>-Based Sensor for Fluorocarbon Gas Decomposition Products in Gas-Insulated Switchgear: A First Principles Analysis
Peng Li, Rong Zhou, Bo Liu, Ye Yuan, Hao Cui, Ziheng Pu, Tian Wu
Abstract
Gas-insulated switch cabinets play a significant role in the power industry, and eco-friendly switch cabinets are the hotspot of current development. With the research of alternative gases for SF 6, fluorocarbon insulating gases possessing stable physicochemical properties provide a new insight for scientists. This work studies the sensing and adsorption properties of the Pt–MoSe 2 monolayer for fluorocarbon gas characteristic decomposition products of COF 2, CF 4, and C 2 F 6 in terms of stability, adsorption energy ( E ad ), charge transfer ( Q T ), band structure (BS), and density of states (DOS) as well as electronic structure based on first principles. The simulation results described Pt as an electron donor in the doping process on the MoSe 2 monolayer with a binding force ( E b ) of −3.739 eV. The E ad values of the COF 2, CF 4, and C 2 F 6 gas systems are −0.689, −0.176, and −0.266 eV, respectively. By comparing the BS and DOS of the adsorption system before and after, gas systems become more active, especially the COF 2 system. Besides, gas molecules all play the role of an electron acceptor in the adsorption process and the Q T of the COF 2 system is up to −0.259 e . According to the analysis of this paper, Pt-doping can improve the sensing and adsorption properties of the MoSe 2 monolayer and the monolayer shows different adsorption phenomena for three gases. The monolayer has a better adsorption effect on COF 2, which provides a strong basis for the selective detection of gas sensors.