Ni-Doped Janus HfSSe monolayer as a promising HCHO and C2H3Cl sensors in Dry-Type Reactor: A First-Principles theory

Zhao, Qi; Man, Yuyan; Li, Suya; Li, Songyuan; Li, Lin; Li, Nan; Qi, N. D.

doi:10.1016/j.comptc.2022.113744

Cited by 7 publications

(1 citation statement)

References 48 publications

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“…Nevertheless, the abundant power energy produced by these insulation faults can decompose the epoxy resin in a long running dry-type device, forming certain noxious gases, among which CO and HCHO account for the major amount [ 5 , 6 ]. Due to the decomposition of epoxy resin, their insulation performance would be impaired, similar to the weakened insulation performance of the transformer oil, which would generate some typical gases under certain insulation faults [ 7 , 8 , 9 ]; and due to the generation of these toxic gases, the electrical substation would be pervaded with them everywhere, therefore threatening the health of the maintenance workers [ 10 ]. From this aspect, researchers in the field of gas sensing put forward the exploration of CO or HCHO gas sensors in order to realize the purposes of (i) evaluating the decomposing conditions of epoxy resin and (ii) ensuring the safety of working environments for maintenance people.…”

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confidence: 99%

CO and HCHO Sensing by Single Au Atom-Decorated WS2 Monolayer for Diagnosis of Thermal Aging Faults in the Dry-Type Reactor: A First-Principles Study

Zhao,

Man,

et al. 2024

Materials

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CO and HCHO are the main pyrolysis gases in long-term running dry-type reactors, and thus the diagnosis of thermal insulation faults inside such devices can be realized by sensing these gases. In this paper, a single Au atom-decorated WS2 (Au-WS2) monolayer is proposed as an original sensing material for CO or HCHO detection to evaluate the operation status of dry-type reactors. It was found that the Au atom prefers to be adsorbed at the top of the S atom of the pristine WS2 monolayer, wherein the binding force is calculated as −3.12 eV. The Au-WS2 monolayer behaves by chemisorption upon the introduction of CO and HCHO molecules, with the adsorption energies of −0.82 and −1.01 eV, respectively. The charge density difference was used to analyze the charge-transfer and bonding behaviors in the gas adsorptions, and the analysis of density of state as well as band structure indicate gas-sensing mechanisms. As calculated, the sensing responses of the Au-WS2 monolayer upon CO and HCHO molecule introduction were 58.7% and −74.4%, with recovery times of 0.01 s and 11.86 s, respectively. These findings reveal the favorable potential of the Au-WS2 monolayer to be a reusable and room-temperature sensing candidate for CO and HCHO detections. Moreover, the work function of the Au-WS2 monolayer was decreased by 13.0% after the adsorption of CO molecules, while it increased by 1.2% after the adsorption of HCHO molecules, which implies its possibility to be a work-function-based gas sensor for CO detection. This theoretical report paves the way for further investigations into WS2-based gas sensors in some other fields, and it is our hope that our findings can stimulate more reports on novel gas-sensing materials for application in evaluating the operation conditions of dry-type reactors.

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