摘要
本文基于第一性原理探讨了Ru掺杂的单层MoS_(2)(Ru-MoS_(2))的结构及其对SF_(6)绝缘设备中的两种主要分解气体SO_(2)F_(2)和H_(2)S的传感和吸附行为。Ru原子进入硫空位从而产生Ru-MoS_(2),结果表明,Ru-MoS_(2)对SO_(2)F_(2)和H_(2)S气体的吸附能(E_(ad))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-MoS_(2)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-MoS_(2)解吸附SO_(2)F_(2)和H_(2)S的恢复时间,在598 K温度下,SO_(2)F_(2)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-MoS_(2)检测SF_(6)绝缘设备中的两种主要分解气体SO_(2)F_(2)和H_(2)S提供理论基础,从而促进电力系统的稳定运行。
The sensing and adsorption behaviors of Ru-doped MoS_(2)monolayer(Ru-MoS_(2)) on the two main decomposition gases SO_(2)F_(2)and H_(2)S in SF_(6)insulated equipment were investigated based on the first-principles. Ru atoms were doped in sulfur vacancies to create Ru-MoS_(2)monolayer. The results show that the adsorption energy(E_(ad)) of the SO_(2)F_(2)and H_(2)S 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-MoS_(2)used in resistance gas sensor is described. In addition, the recovery time of Ru-MoS_(2)monolayer for the desorption of SO_(2)F_(2)and H_(2)S was explored theoretically at different temperatures, and the recovery time of SO_(2)F_(2)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-MoS_(2)to detect the two main decomposition gases SO_(2)F_(2)and H_(2)S in SF_(6)insulation equipment, which is essential to promote the stable operation of power systems.
作者
张瑞恩
陈林聪
李欣然
赵海龙
符小桃
范晓舟
雷添翔
ZHANG Ruien;CHEN Lincong;LI Xinran;ZHAO Hailong;FU Xiaotao;FAN Xiaozhou;LEI Tianxiang(Electric Power Research Institute of Hainan Power Grid Co.,Ltd.,Haikou 570311,China;Key Laboratory of Physical and Chemical Analysis for Electric Power of Hainan Province,Haikou 570311,China;North China Electric Power University,Baoding 071003,China)
出处
《人工晶体学报》
CAS
北大核心
2023年第2期298-306,共9页
Journal of Synthetic Crystals
基金
中国南方电网有限责任公司科技项目(073000KK52200009)。
作者简介
张瑞恩(1985-),女,吉林省人,工程师。E-mail:419776487@qq.com。
