Abstract
First-principle calculations were carried out to simulate the three decomposition gases (SO2, SOF2, and SO2F2) of sulfur hexafluoride (SF6) on Ga-doped MoS2 (Ga-MoS2) monolayer. Based on density functional theory (DFT), pure MoS2 and multiple gas molecules (SF6, SO2, SOF2, and SO2F2) were built and optimized to the most stable structure. Four types of Ga-doped positions were considered and it was found that Ga dopant preferred to be adsorbed by the top of Mo atom (TMo). For the best adsorption effect, two ways of SO2, SOF2, and SO2F2 to approach the doping model were compared and the most favorable mode was selected. The adsorption parameters of Ga-MoS2 and intrinsic MoS2 were calculated to analyze adsorption properties of Ga-MoS2 towards three gases. These analyses suggested that Ga-MoS2 could be a good gas-sensing material for SO2 and SO2F2, while it was not suitable for SOF2 sensing due to its weak adsorption. This work provides a theoretical basis for the development of Ga-MoS2 materials with the hope that it can be used as a good gas-sensing material for electrical equipment.
Highlights
SF6 is known as a colorless, odorless, non-toxic, and incombustible inert gas [1]
The adsorption between MoS2 -based materials and gas molecules were studied with the density functional theory (DFT) method, which is one of the most effective ways to predict the performance of materials by calculating their electronic structures [23]
The adsorption energy (Ead ) of each gas molecules on Ga-doped MoS2 (Ga-MoS2) monolayer were calculated by the following equation: Ead = EGa− MoS2 /gas − EGa− MoS2 − Egas
Summary
SF6 is known as a colorless, odorless, non-toxic, and incombustible inert gas [1]. It has an octahedral molecular structure and high chemical stability with short bond length and high bond energy [2]. Nanomaterials 2021, 11, 314 on MoS2 monolayers could further enhance their sensitivity to gas molecules [15,16]. Abbas H.G. et al modified MoS2 with non-metallic atoms N and P, and tested the adsorption of O2 and NO. Ga-MoS2 was selected as sensitive material for adsorption of three typical. We performed density functional theory (DFT) method and simulated the adsorption of three gas molecules onto the intrinsic. The simulation results were compared, and the conclusions of material adsorption performance were obtained
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