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

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 SF6, fluorocarbon insulating gases possessing stable physicochemical properties provide a new insight for scientists. This work studies the sensing and adsorption properties of the Pt–MoSe2 monolayer for fluorocarbon gas characteristic decomposition products of COF2, CF4, and C2F6 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 MoSe2 monolayer with a binding force (E b) of −3.739 eV. The E ad values of the COF2, CF4, and C2F6 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 COF2 system. Besides, gas molecules all play the role of an electron acceptor 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 can improve the sensing and adsorption properties of the MoSe2 monolayer and the monolayer shows different adsorption phenomena for three gases. The monolayer has a better adsorption effect on COF2, which provides a strong basis for the selective detection of gas sensors.

Metal-modified C3N1 monolayer sensors for battery instability monitoring

“…Theoretical calculations, employing density functional theory (DFT), have played a pivotal role in accurately predicting the sensing efficiency of two-dimensional (2D) monolayers and elucidating their micro-sensing mechanisms. 9–17 For instance, Sun et al 18 utilized DFT calculations to analyze the adsorption behavior of six gases on an indium nitride monolayer, demonstrating its potential in detecting SO 2 and NO 2 molecules. Additionally, first-principles calculations were employed to explore the structural and electronic properties of group III nitrides and phosphides in gas adsorption.…”

Metal (Ni, Pd, and Pt)-Doped BS Monolayers as a Gas Sensor upon Vented Gases in Lithium-Ion Batteries: A First-Principles Study

“…After the successful synthesis of the BS monolayer in laboratory, it has attracted much attention from both theoretical and experimental researchers because of its unique layered structure and physical properties. , However, these studies mainly focus on the electronic and optical properties of BS, without involving the study of its sensing performance, so its gas sensing characteristics are worth of exploring. According to previous research, most TMDs would choose transition metal doping to enhance their gas-sensing properties. − Herein, Ni, Pd, and Pt are selected for doping pristine BS monolayers since they are common catalysts and are often used as dopants for environmental monitoring and industrial manufacturing …”