Theoretical study of dissolved gas molecules in transformer oil adsorbed on intrinsic and Cr-doped InP3 monolayer

• Published in: Applied surface science Vol. 561; p. 149816
• Main Authors: Liao, Yiming, Zhou, Qu, Hou, Wenjun, Li, Jie, Zeng, Wen
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 30.09.2021
• Subjects: Adsorption behavior; Cr-doped; Density functional theory; InP3 monolayer; Oil-dissolved gases; Density functional theory; Cr-doped; Adsorption behavior; Oil-dissolved gases; InP3 monolayer
• ISSN: 0169-4332; 1873-5584
• DOI: 10.1016/j.apsusc.2021.149816

[Display omitted] •Effect of Cr as dopant on the electronic properties of the InP3 monolayer was explored.•Adsorption behavior of H2, C2H2 and CH4 on InP3-based monolayers was discussed.•Gas sensing mechanism of the Cr-InP3 material to H2, C2H2 and CH4 was analyzed.•Conductivity and recovery time of Cr-InP3 adsorption systems were evaluated. Transition metal doping plays a significant role to regulate the electronic properties of the material substrates. In this paper, the effect of Cr dopant on InP3 monolayer and its adsorption performances to H2, C2H2 and CH4 were studied to explore the application potential of Cr-InP3 for three dissolved gases in transformer oil with density functional theory (DFT). The adsorption behavior of intrinsic and Cr-doped InP3 monolayers to three gas molecules were simulated in terms of the charge transfer, density of states and molecular orbital, etc. Results illustrated that the electronic structure of InP3 monolayer could be sharply swayed with Cr dopant, as confirmed by the obviously asymmetry of densities of states around the Fermi level and the generation of magnetic moment of whole system. Besides, the Cr doping with high activation could effectively improve the adsorption properties of InP3 monolayer for three gas molecules. The Cr-InP3 monolayer shows more perfect adsorption performance towards C2H2 molecule in all Cr-InP3 adsorption systems, and might be a promising sensitive material for detection of C2H2 gas. The electrical conductivity and recovery time of Cr-InP3 adsorption systems were discussed to evaluate the applicability of the proposed material in three dissolved gases.