First-Principle Insight into the Ru-Doped PtSe2 Monolayer for Detection of H2 and C2H2 in Transformer Oil

Dajian Li; Xiajin Rao; Lei Zhang; Yubo Zhang; Shouxiao Ma; Liangyuan Chen; Zhangting Yu

doi:10.1021/acsomega.0c04718

First-Principle Insight into the Ru-Doped PtSe₂ Monolayer for Detection of H₂ and C₂H₂ in Transformer Oil

ACS Omega. 2020 Dec 4;5(49):31872-31879. doi: 10.1021/acsomega.0c04718. eCollection 2020 Dec 15.

Authors

Dajian Li¹, Xiajin Rao¹, Lei Zhang¹, Yubo Zhang¹, Shouxiao Ma¹, Liangyuan Chen¹, Zhangting Yu¹

Affiliation

¹ Electric Power Research Institute of Guangxi Power Grid Co., Ltd, Nanning 530023, China.

Abstract

Using first-principles theory, this paper investigates the sensing behavior of the Ru-doped PtSe₂ (Ru-PtSe₂) monolayer for two dominant gases, namely, H₂ and C₂H₂, in the transformer oil to explore its potential as a gas sensor to evaluate the operation status of the electrical transformers. Ru-doping prefers to go through the S₁ site with the largest E _b of -3.71 eV. Chemisorption is identified in the H₂ and C₂H₂ systems with E _ad obtained as -0.83 and - 2.09 eV, respectively, indicating the stronger performance of the Ru-PtSe₂ monolayer upon C₂H₂ adsorption. Meanwhile, the obvious improvement of bandgap in the C₂H₂ system suggests the potential of Ru-PtSe₂ monolayer as a resistance-type gas sensor for C₂H₂ detection. Moreover, the applied biaxial strains ranging at 1-5% give rise to various Q _T and E _g in two systems, indicating the tunable sensing response of the Ru-PtSe₂ monolayer for gas detection with modulated strains. Our calculation proposes a novel 2D sensing material for H₂ and C₂H₂ detection, which would be beneficial to stimulate more edge-cutting research in the gas sensing field as well.