First-Principles Study on Adsorption of SF6 Decomposition  Components on the Pd-Doped SnP3 Monolayer

Abstract

Abstract: Information on SF₆ decomposition components can be detected using gas-sensitive sensor methods to assess the operational status of GIS equipment and detect the insulation defects early. Metal-doped SnP₃ monolayer has good adsorption properties, which makes it promising for gas detection applications. Based on the first-principles, the parameters of adsorption energy, density of states, energy gap and desorption time of the system after the adsorption of SO₂, H₂S, SOF₂ and SO₂F₂ by Pd-SnP₃ monolayer were calculated and analyzed to explore the possibility of using this material for gas sensors. The results show that, in terms of adsorption performance, Pd-SnP₃ monolayer only chemisorb SO₂F₂. Combined with the results of density of states, differential charge density and transfer charge analysis, it is verified that the adsorption of SO₂F₂ is significantly better than that of SO₂, H₂S and SOF₂. In terms of sensing characteristics, only the adsorption of SO₂F₂ causes significant change in the energy gap of the system, and desorption of SO₂F₂ from the Pd-SnP₃ monolayer surface rapidly occur at temperature of 398 K and above. Therefore, the Pd-SnP₃ monolayer has the potential to become a gas-sensitive material for the detection of SO₂F₂ for its high selectivity and detectability to SO₂F₂. This study provides a theoretical basis for the application of Pd-SnP₃ monolayers in the field of gas-sensitive materials.

Key words: first-principle, Pd-SnP₃ monolayer, gas adsorption, gas sensor, SF₆ decomposition component, doping

CLC Number:

O469

ZHANG Ruien, CHEN Lincong, ZHAO Hailong, FAN Xiaozhou. First-Principles Study on Adsorption of SF₆ Decomposition Components on the Pd-Doped SnP₃ Monolayer[J]. Journal of Synthetic Crystals, 2023, 52(10): 1801-1808.

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First-Principles Study on Adsorption of SF₆ Decomposition Components on the Pd-Doped SnP₃ Monolayer

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