Ru掺杂MoS2对SO2F2和H2S气体吸附的第一性原理研究

本文基于第一性原理探讨了Ru掺杂的单层MoS2 (Ru-MoS2)的结构及其对SF6绝缘设备中的两种主要分解气体SO2F2和H2S的传感和吸附行为。Ru原子进入硫空位从而产生Ru-MoS2，结果表明，Ru-MoS2对SO2F2和H2S气体的吸附能(Ead)分别为-1.52和-2.11 eV，属于化学吸附。通过能带分析(BS)和态密度(DOS)分析进一步证明了两个体系的吸附性能，并阐述了Ru-MoS2用于电阻式气体传感器时的气体吸附传感机制。除此之外，本文在理论上探索了不同温度下Ru-MoS2解吸附SO2F2和H2S的恢复时间，在598 K温度下，SO2F2吸附体系的恢复时间为6.40 s，展示出该新型材料在高温下对气体的可恢复性。本文研究内容为Ru-MoS2检测SF6绝缘设备中的两种主要分解气体SO2F2和H2S提供理论基础，从而促进电力系统的稳定运行。

Abstract

The sensing and adsorption behaviors of Ru-doped MoS2 monolayer (Ru-MoS2) on the two main decomposition gases SO2F2 and H2S in SF6 insulated equipment were investigated based on the first-principles. Ru atoms were doped in sulfur vacancies to create Ru-MoS2 monolayer. The results show that the adsorption energy (Ead) of the SO2F2 and H2S adsorption systems are -1.52 eV and -2.11 eV, respectively, indicating that both systems are classified as chemisorption. Band structure(BS) and density of states(DOS) analyses further demonstrate the adsorption properties of both systems, and the gas adsorption sensing mechanism of single-layer Ru-MoS2 used in resistance gas sensor is described. In addition, the recovery time of Ru-MoS2 monolayer for the desorption of SO2F2 and H2S was explored theoretically at different temperatures, and the recovery time of SO2F2 adsorption system is 6.40 s at 598 K, demonstrating the recoverability of this novel material for gases at high temperatures. This study provides a theoretical basis for Ru-MoS2 to detect the two main decomposition gases SO2F2 and H2S in SF6 insulation equipment, which is essential to promote the stable operation of power systems.

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张瑞恩, 陈林聪, 李欣然, 赵海龙, 符小桃, 范晓舟, 雷添翔. Ru掺杂MoS₂对SO₂F₂和H₂S气体吸附的第一性原理研究[J]. 人工晶体学报, 2023, 52(2): 298. ZHANG Ruien, CHEN Lincong, LI Xinran, ZHAO Hailong, FU Xiaotao, FAN Xiaozhou, LEI Tianxiang. First-Principles Study of Adsorption of SO₂F₂ and H₂S on the Ru Doped MoS₂[J]. Journal of Synthetic Crystals, 2023, 52(2): 298.

Ru掺杂MoS₂对SO₂F₂和H₂S气体吸附的第一性原理研究

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