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Theoretical evaluation of the interaction between C5-PFK molecule and Cu (1 1 1)
Journal of Fluorine Chemistry ( IF 1.7 ) Pub Date : 2018-01-12 , DOI: 10.1016/j.jfluchem.2018.01.005
Yi Li , Xiaoxing Zhang , Song Xiao , Dachang Chen , Qi Chen , Dibo Wang

C5-PFK has drawn much attention in recent years as an environmental friendly gas-insulated medium. Many studies have proved that it has the potential to replace SF6 using in medium voltage electrical equipment. However, there are few reports about the compatibility between C5-PFK and materials used in the gas-insulated switchgear. C5-PFK may react with materials such as metal inside the equipment due to the strong activity of carbonyl group (C = O) in its molecular structure. Investigations about the material compatibility between C5-PFK and the materials are required to decide about a long term behavior. In this paper, the interaction between C5-PFK and copper, a common metallic material in electrical equipment, is discussed based on the density functional theory. We found that the interaction between the O atom in the C5-PFK molecule and Cu (1 1 1) surface is strong. The interaction between F atom and Cu (1 1 1) surface is weak, which belongs to physical adsorption. Relevant results not only clarify the compatibility between C5-PFK and copper but also provide guidance for prediction of long-term behavior of C5-PFK gas mixture and the selection or modification of materials used in the equipment.



中文翻译:

C5-PFK分子与Cu(1 1 1)相互作用的理论评价

近年来,C5-PFK作为一种环保的气体绝缘介质备受关注。许多研究证明,它有可能取代SF 6用于中压电气设备。但是,关于C5-PFK与气体绝缘开关设备中使用的材料之间的相容性的报道很少。C5-PFK可能由于其分子结构中羰基(C = O)的强活性而与设备内部的金属等材料发生反应。需要对C5-PFK与材料之间的材料相容性进行调查,才能确定长期行为。本文基于密度泛函理论,探讨了C5-PFK与电气设备中常见的金属材料铜之间的相互作用。我们发现,C5-PFK分子中的O原子与Cu(1 1 1)表面之间的相互作用很强。F原子与Cu(1 1 1)表面的相互作用较弱,属于物理吸附。

更新日期:2018-01-12
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