First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor
First-principles analysis of Ti3C2Tx MXene as a promising candidate for SF6 decomposition characteristic components sensor
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Ti3C2TX MXene 作为 SF6 分解特征成分传感器有希望的候选者的第一性原理分析
DOI：
10.1016/j.apsusc.2021.152020
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发表时间：
2021-11
影响因子：
6.7
通讯作者：
Ju Tang
中科院分区：
文献类型：
--
作者：
Fuping Zeng;Xiaoxuan Feng;Xiaoyue Chen;Qiang Yao;Yulong Miao;Liangjun Dai;Yi Li;Ju Tang
sf6分解特征成分检测是目前进行sf6气体绝缘设备状态监测的有效技术手段之一，而传感器是实现这一目标的关键。本文以二维MXene为传感材料，结合DFT方法，研究了不同端基（O、F、OH）的ti3c2tx2对sf6主要分解特征组分H2S、SO2、sof2、SO2F2的吸附行为。得到了结构最稳定的α-型ti3c2tx2，并构建了各种气体吸附结构并进行了几何优化。通过比较吸附能，得到了不同ti3c2tx3表面最稳定的吸附结构。进一步分析了吸附体系的电子密度、能带结构和态密度。结果表明，目标气体在ti3c2o2和Ti3C2(OH)2上自发吸附，而在ti3c2f2上需要外加能量才能形成稳定的吸附结构。气体吸附引起的电荷转移顺序依次为Ti3C2(OH)2、ti3c2o2、Ti3C2F2。羟基端接的Ti3C2TxMXene比氧端接和氟端接的Ti3C2TxMXene具有更好的传感能力。2D Ti3C2(OH)2是sf6分解特征组分传感器的理想候选材料，超越了石墨烯和过渡金属二硫族化合物。
SF6decomposition characteristic components detection is currently one of the effective technical means for SF6gas insulation equipment condition monitoring, and sensors are the key to achieving this goal. In this paper, two-dimensional MXene is used as a sensing material, combined with DFT method to study the adsorption behaviour of Ti3C2Txwith different termination groups (O, F, OH) on the main decomposition characteristic components of SF6such as H2S, SO2, SOF2and SO2F2.The most stable structure, α-model Ti3C2Txwas obtained and various gas adsorption structures were constructed and geometrically optimized. The most stable adsorption structures of different Ti3C2Txsurfaces were obtained by comparing the adsorption energy. The electron density, band structure and density of states of the adsorption system were further analyzed. The results show that target gases adsorb spontaneously on Ti3C2O2and Ti3C2(OH)2, while on Ti3C2F2external energy is required to form stable adsorption structures. Charge transfer induced by gas adsorption gradually decreases at the order of Ti3C2(OH)2, Ti3C2O2and Ti3C2F2. Hydroxyl groups terminated Ti3C2TxMXene performed better sensing ability over oxygen and fluorine terminated ones. And 2D Ti3C2(OH)2is a promising candidate for SF6decomposition characteristic components sensor, surpassing graphene and transition metal dichalcogenides.
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DOI：
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期刊：
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