C₆F₁₂O is proposed to be one potential eco-friendly insulation gas to replace SF₆. However, the assessment of its decomposition properties and the compatibility with metal electrodes in discharge faults is still challenging, which greatly hinders the development of its insulation and arc-extinction applications. Herein, a theoretical method is proposed to reasonably address the discharge effects on C₆F₁₂O decomposition over typical Cu and Al electrodes at atomic scale. The results show that both the external electric field and the excess electrons could affect the activation of C₆F₁₂O by changing the electron acceptance of C₆F₁₂O and the orbital hybridisation during the surface bonding. On metal surfaces, the C-F single bond in adsorbed C₆F₁₂O is the weakest position to decompose, and its cleavage could be promoted by the discharge effects. After the C-F breaking, the C-C cleavage remains unfavourable on Cu (111), but it is significantly promoted on Al (111), indicating a higher corrosion risk on the Al surface via continuous C₆F₁₂O decompositions. The proposed method as a valid supplement to the experiment reveals the discharge effects and the decomposition tendency of C₆F₁₂O on metal electrodes in discharge faults, which broadens the means for insulation gas evaluation.

中文翻译：

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放电对C6F12O在金属表面分解趋势影响的理论评估

C ₆ F _{12 O被认为是替代SF 6}的一种潜在的环保绝缘气体。然而，对其分解性能以及在放电故障中与金属电极的兼容性的评估仍然具有挑战性，这极大地阻碍了其绝缘和灭弧应用的发展。在此，提出了一种理论方法来合理地解决原子尺度上典型Cu和Al电极上C ₆ F ₁₂ O分解的放电效应。结果表明，外部电场和过量电子都会通过改变C ₆ F ₁₂ O的电子接受和表面键合过程中的轨道杂化来影响C ₆ F _{12 O的活化。在金属表面，吸附的C 6} F ₁₂ O中的CF单键是最弱分解位置，放电效应可促进其裂解。 CF断裂后，CC解理在Cu(111)上仍然不利，但在Al(111)上显着促进，表明连续的C ₆ F ₁₂ O分解在Al表面上存在更高的腐蚀风险。该方法作为实验的有效补充，揭示了放电故障时C ₆ F ₁₂ O在金属电极上的放电效应和分解趋势，拓宽了绝缘气体评价的手段。