DFT study on adsorption of dissolved gas molecules in the transformer oil on Rh-doped MoTe2 monolayer

Oil-immersed power transformers generate characteristic gases after failure,Therefore, it is necessary to analyse and monitor the soluble gases in transformer oil samples. In this study, the DFT calculation method was used to study the adsorption properties of H 2 , CO, C 2 H 2 , and C 2 H 4 gases i...

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Bibliographic Details
Published in:Molecular physics 2024-05, Vol.122 (10)
Main Authors: Feng, Weiquan, Zhang, Yu, Lu, Detao, Zhang, Jiaqi, Zeng, Wen, Zhou, Qu
Format: Article
Language:English
Subjects:
Adsorption
Carbon monoxide
Charge density
Charge transfer
Desorption
Dissolved gases
Doping
Energy bands
First-Principles
Gas sensors
Gases
Hydrogen
Molecular structure
Molybdenum compounds
monolayer
Monolayers
Rh-MoTe
Tellurides
Transformers
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Summary:Oil-immersed power transformers generate characteristic gases after failure,Therefore, it is necessary to analyse and monitor the soluble gases in transformer oil samples. In this study, the DFT calculation method was used to study the adsorption properties of H 2 , CO, C 2 H 2 , and C 2 H 4 gases in oil on both intrinsic MoTe 2 and Rh-doped MoTe 2 films. In order to analyse the adsorption characteristics, this paper first obtains the most stable Rh-doped MoTe 2 monolayer model through the modelling and computational analysis of different doping sites, then, the adsorption of these gases on the material surface is studied by analysing adsorption energy, charge transfer, total state density, parting density, energy band structure, differential charge density map, molecular front orbital and desorption time, and finally concludes that Rh-MoTe 2 monolayer film is the ideal material for hydrogen sensing elements, due to the extremely long desorption time of CO gas, indicating that CO gas is hard to desorption on the surface of adsorbent,which shows that this process has played a certain role in promoting CO removal. Highlights Study focused on gas adsorption using DFT: Rh-MoTe 2 ideal for hydrogen sensing and effective for CO removal, intrinsic MoTe 2 ineffective and required metal doping. Rh doping enhanced conductivity and gas adsorption capacity in MoTe 2 . Rh-MoTe 2 was suitable for detecting H 2 , C 2 H 2 , and C 2 H 4 gases. Desorption times vary with temperature, with CO removal particularly effective at higher temperatures. Findings suggest potential applications for Rh-MoTe 2 in gas sensing and removal.
ISSN:0026-8976
1362-3028
DOI:10.1080/00268976.2023.2287127