Abstract
In this paper, the Ir-modified MoS2 monolayer is suggested as a novel gas sensor alternative for detecting the characteristic decomposition products of SF6, including H2S, SO2, and SOF2. The corresponding adsorption properties and sensing behaviors were systematically studied using the density functional theory (DFT) method. The theoretical calculation indicates that Ir modification can enhance the surface activity and improve the conductivity of the intrinsic MoS2. The physical structure formation, the density of states (DOS), deformation charge density (DCD), molecular orbital theory analysis, and work function (WF) were used to reveal the gas adsorption and sensing mechanism. These analyses demonstrated that the Ir-modified MoS2 monolayer used as sensing material displays high sensitivity to the target gases, especially for H2S gas. The gas sensitivity order and the recovery time of the sensing material to decomposition products were reasonably predicted. This contribution indicates the theoretical possibility of developing Ir-modified MoS2 as a gas sensor to detect characteristic decomposition gases of SF6.
Highlights
Due to the excellent insulation and arc-extinguishing ability of SF6 gas, it has been widely used in gas-insulated switchgear (GIS) [1,2]
Ir-modified MoS2 sensitive material has obvious electron transfer behavior for the adsorption of these three target gases; we speculate that gas-sensing material be as a three target gases; we speculate that Ir-modified MoS2 gas-sensing material can becan used used as a resistive gas sensor to detect H2 S, SO2, and SOF2 gases
We suggest that the gas sensitivity order of the Ir-modified MoS2 to these SF6 decomposition products is H2S > SO2 > SOF2
Summary
Due to the excellent insulation and arc-extinguishing ability of SF6 gas, it has been widely used in gas-insulated switchgear (GIS) [1,2]. The results showed that the composite nanomaterials can enhance the response to H2 , and this phenomenon was explained using the density functional theory (DFT) simulation [17] Based on these studies, we deduced that the gas sensitivity of intrinsic MoS2 can be further effectively improved by introducing appropriate dopants, such as transition metal atoms or metal oxides [18]. Considering the huge challenges faced by current sensor development and the importance of detecting SF6 decomposition components, the adsorption and sensing performance of Ir-modified MoS2 for these gases should be studied based on DFT for guiding the experiments. The gas-sensing response of the Ir-modified MoS2 nanomaterial-based sensor to the target gases was reasonably predicted These results indicated that the Ir-modified MoS2 -based gas sensor is a promising alternative for detecting the decomposition components of SF6
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