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First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil

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Abstract

Detecting oil-dissolved gases in transformer is crucial for internal discharge fault diagnosis. Methane (CH4), acetylene (C2H2), ethylene (C2H4), ethane (C2H6) are some of the important fault characteristic gases in oil-immersed transformer discharge faults. The concentration and production rate can effectively reflect the insulation performance of oil-paper power transformer. In order to realize the effective detection of gases in the oil, the Au atom-doped MoS2 (Au-MoS2) monolayer was proposed. To study adsorption properties of different gases, the density functional theory (DFT) was used to study applicability of Au-MoS2 two-dimensional (2D) nanomaterials for gas sensor. Meanwhile, the adsorption properties, sensitivity and electronic behavior were calculated. The results show that the doped systems have a better sensing performance for C2H2, C2H4 and C2H6. And Au-MoS2 monolayer has a unique response to C2H2 with appropriate adsorption energy (− 1.056 eV) and charge transfer (0.252 e), which are far more than CH4 (− 0.065 eV, 0.037 e). Based on the above data, Au-MoS2 monolayer has selectivity for different oil-dissolved gases.

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Acknowledgements

This work is supported by National Key Research and Development Program (2018YFB2100100), Joint Funds of the National Natural Science Foundation of China (U1866603), Open Research Fund Program of Beijing National Research Center for Information Science and Technology (BNR2020KF02008), Program of Chongqing Banan District (2020QC407), Scientific and Technological Research Programn of Chongqing Municipal Education Commission (KJQN202001146) and Natural Science Foundation Project of CQ CSTC (cstc2018jcyjAX0295).

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Authors and Affiliations

  1. School of Electrical and Electronic Engineering, Chongqing University of Technology, Chongqing, 400054, China

    Tianyan Jiang, Qiaoqing He, Maoqiang Bi & Xi Chen

  2. State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing, 400044, China

    Tianyan Jiang, Hao Sun & Luqi Tao

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  1. Tianyan Jiang
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Correspondence to Luqi Tao.

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Jiang, T., He, Q., Bi, M. et al. First-principles calculations of adsorption sensitivity of Au-doped MoS2 gas sensor to main characteristic gases in oil. J Mater Sci 56, 13673–13683 (2021). https://doi.org/10.1007/s10853-021-06168-7

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