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Article

Using Pd-Doped γ-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation

1
Hubei Key Laboratory for High-efficiency Utilization of Solar Energy and Operation Control of Energy Storage System, Hubei University of Technology, Wuhan 430068, China
2
School of Electrical Engineering and Automation, Wuhan University, Wuhan 400044, China
3
State Key Laboratory of Power Transmission Equipment & System Security and New Technology, Chongqing University, Chongqing 400044, China
*
Author to whom correspondence should be addressed.
Nanomaterials 2019, 9(10), 1490; https://doi.org/10.3390/nano9101490
Received: 24 September 2019 / Revised: 11 October 2019 / Accepted: 12 October 2019 / Published: 19 October 2019
To realize a high response and high selectivity gas sensor for the detection dissolved gases in transformer oil, in this study, the adsorption of four kinds of gases (H2, CO, C2H2, and CH4) on Pd-graphyne was investigated, and the gas sensing properties were evaluated. The energetically-favorable structure of Pd-Doped γ-graphyne was first studied, including through a comparison of different adsorption sites and a discussion of the electronic properties. Then, the adsorption of these four molecules on Pd-graphyne was explored. The adsorption structure, adsorption energy, electron transfer, electron density distribution, band structure, and density of states were calculated and analyzed. The results show that Pd prefers to be adsorbed on the middle of three C≡C bonds, and that the band gap of γ-graphyne becomes smaller after adsorption. The CO adsorption exhibits the largest adsorption energy and electron transfer, and effects an obvious change to the structure and electronic properties to Pd-graphyne. Because of the conductance decrease after adsorption of CO and the acceptable recovery time at high temperatures, Pd-graphyne is a promising gas sensing material with which to detect CO with high selectivity. This work offers theoretical support for the design of a nanomaterial-based gas sensor using a novel structure for industrial applications. View Full-Text
Keywords: Pd-Doped graphyne; dissolved gases; adsorption; density functional theory (DFT) Pd-Doped graphyne; dissolved gases; adsorption; density functional theory (DFT)
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MDPI and ACS Style

Zhang, X.; Fang, R.; Chen, D.; Zhang, G. Using Pd-Doped γ-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation. Nanomaterials 2019, 9, 1490. https://doi.org/10.3390/nano9101490

AMA Style

Zhang X, Fang R, Chen D, Zhang G. Using Pd-Doped γ-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation. Nanomaterials. 2019; 9(10):1490. https://doi.org/10.3390/nano9101490

Chicago/Turabian Style

Zhang, Xiaoxing, Rongxing Fang, Dachang Chen, and Guozhi Zhang. 2019. "Using Pd-Doped γ-Graphyne to Detect Dissolved Gases in Transformer Oil: A Density Functional Theory Investigation" Nanomaterials 9, no. 10: 1490. https://doi.org/10.3390/nano9101490

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