Adsorption of dissolved gas molecules in the transformer oil on metal (Ag, Rh, Sb)-doped PdSe2 momlayer: A first-principles study

• Published in: Applied surface science Vol. 600; p. 154054
• Main Authors: Zhao, Peipei, Tang, Mingcong, Zhang, Dongzhi
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.10.2022
• Subjects: Density functional theory; Dissolved gas; Palladium Selenide; Transformer oil; Density functional theory; Palladium Selenide; Dissolved gas; Transformer oil
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2022.154054

[Display omitted] •DFT simulation results demonstrate that Rh-doped PdSe2 greatly enhanced the H2 adsorption performance.•The first principles validate that Sb-doped PdSe2 is sensitive to the detection of C2H2 gas in transformer oil.•The theoretical support of metal-doped PdSe2 as candidate is provided for the detection of dissolved gas in transformer oil. High-sensitivity gas sensors to monitor dissolved gases in transformer oil are of high value for preventing safety problems in oil-immersed transformers. This paper performs simulations based on density functional theory (DFT). The PdSe2 for five dissolved gases (H2, C2H2, CH4, CO and CO2) in transformer oil is being investigated based on the sensing performance of three different metal-modified PdSe2 of Ag, Rh, and Sb. By studying the desorption properties of the gas, Rh-PdSe2 has the best desorption for H2 at room temperature. It can be used as a candidate material to detect H2 at room temperature. The adsorption and desorption performance of PdSe2 for H2 is good at high temperatures, and it can be used as a candidate material for H2 detection at high temperatures. The adsorption effect of different systems on C2H2 is very obvious, and it can be used as the detection of C2H2 dissolved gas in transformer oil. Rh-PdSe2 is suitable as a sensing material for CH4, and Ag-PdSe2 has great sensing potential for CO. This work will provide a theoretical basis as well as preliminary ideas for experimenters.