Jiarui Yang , Fan Li , Yanhan Zhu , Yihan Yang , Tingting Wang , Jiangqian Huang , Yingang Gui
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引用次数: 0
摘要
基于理论计算和实验检测，提出了一种针对 SF 绝缘设备中 SF 特征分解产物（SO、HS、SOF、SOF）的气体传感材料--SnO 改性石墨烯（SnO-石墨烯）。基于密度泛函理论计算，优化了石墨烯表面单SnO和双SnO最稳定的修饰结构。计算并分析了四种气体分子在 SnO 石墨烯表面的吸附结构、吸附能和电荷转移。然后对比分析了气体吸附前后体系的总态密度（DOS）和部分态密度（PDOS），探讨了不同气体与氧化锡石墨烯之间的相互作用机理。在实验研究中，石墨烯是在实验室用改良的 Hummers 氧化还原法制备的，在石墨烯表面修饰了四种浓度梯度的 SnO，然后用 10、25、50、100 ppm 的 SF 特征分解产物进行了特定气体传感实验。对比分析了模拟和实验之间的差距，为开发新型特定传感器奠定了理论和实验基础。
Theoretical and experimental study on gas sensing properties of SnO2-graphene sensor for SF6 decomposition products
Based on theoretical calculation and experimental detection, SnO2-modified graphene (SnO2-graphene) was proposed as a gas-sensing material for the SF6 characteristic decomposition products (SO2, H2S, SOF2, SO2F2) in SF6-insulated equipment. Based on density functional theory calculations, the most stable modifying structure of single and double SnO2 on the surface of graphene is optimized. The adsorption structure, adsorption energy, and charge transfer of four gas molecules on the surface of SnO2-graphene are calculated and analyzed. Then the total density of states (DOS) and partial density of states (PDOS) of the system before and after gas adsorption were compared and analyzed to explore the interaction mechanism between different gases and SnO2-graphene. In experimental study, graphene was prepared by the modified Hummers oxidation–reduction method in the laboratory. four concentration gradients of SnO2 modified on the surface of graphene, and then specific gas sensing experiments were carried out with 10, 25, 50, 100 ppm of the SF6 characteristic decomposition products. The gap between simulation and experiment is compared and analyzed, which lays a theoretical and experimental foundation for the development of new specific sensors.
期刊介绍：
Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to:
• model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions
• nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena
• reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization
• phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization
• surface reactivity for environmental protection and pollution remediation
• interactions at surfaces of soft matter, including polymers and biomaterials.
Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.
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