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

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.

SUBMITTER: Li D 

PROVIDER: S-EPMC7745447 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

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First-Principle Insight into the Ru-Doped PtSe<sub>2</sub> Monolayer for Detection of H<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> in Transformer Oil.

Li Dajian D   Rao Xiajin X   Zhang Lei L   Zhang Yubo Y   Ma Shouxiao S   Chen Liangyuan L   Yu Zhangting Z  

ACS omega 20201204 49

Using first-principles theory, this paper investigates the sensing behavior of the Ru-doped PtSe<sub>2</sub> (Ru-PtSe<sub>2</sub>) monolayer for two dominant gases, namely, H<sub>2</sub> and C<sub>2</sub>H<sub>2</sub>, 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 S<sub>1</sub> site with the largest <i>E</i> <sub>b</sub> of -3.71 eV. Chemisorption is identified in the H<sub>2</s  ...[more]

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