Pd掺杂SnP3单层对SF6分解组分吸附的第一性原理研究

摘要/Abstract

摘要： 利用气敏传感器检测SF₆分解组分信息可评估GIS设备运行状态,及早发现绝缘缺陷。金属掺杂的SnP₃单层有着良好的吸附性能,在气体检测领域具有应用前景。本文基于第一性原理计算并分析了Pd-SnP₃单层吸附SO₂、H₂S、SOF₂和SO₂F₂后体系的吸附能、态密度、能隙与解吸时间等参数,探讨其用于气体传感器的可能性。结果表明:在吸附性能方面,Pd-SnP₃单层仅对SO₂F₂发生了化学吸附,且结合态密度、差分电荷密度与转移电荷分析进一步验证了该材料对SO₂F₂的吸附效果明显优于SO₂、H₂S和SOF₂;在传感特性方面,仅有SO₂F₂的吸附使体系的能隙发生了明显变化,且该气体可在398 K及以上温度下从Pd-SnP₃单层表面快速脱吸附。综合分析,Pd-SnP₃单层对SO₂F₂具有高选择性和检测性。因此,Pd-SnP₃单层具有成为检测SO₂F₂气敏材料的潜质。本研究为Pd-SnP₃单层在气敏材料领域的应用提供理论基础。

关键词: 第一性原理, Pd-SnP₃单层, 气体吸附, 气敏传感器, SF₆分解组分, 掺杂

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

中图分类号:

O469

张瑞恩, 陈林聪, 赵海龙, 范晓舟. Pd掺杂SnP₃单层对SF₆分解组分吸附的第一性原理研究[J]. 人工晶体学报, 2023, 52(10): 1801-1808.

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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Pd掺杂SnP₃单层对SF₆分解组分吸附的第一性原理研究

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

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