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• Interaction between C4F7N and ZnO surface is stronger that on Zn surface. • The CN group shows a strong activity on the ZnO surface. • Activation energy of C 4 F 7 N dissociation on ZnO surface is higher than on Cu and Al. • Zinc shows potentials to be anti-corrosion material when using C 4 F 7 N. Recently, C 4 F 7 N has been considered as one of the most promising candidates to replace SF 6 due to its excellent insulation performance and environmental-friendly property. Metal zinc is widely used as a coating material in gas-insulated electrical equipment. However, its compatibility with C 4 F 7 N has never been explored before. In this paper, the adsorption properties of C 4 F 7 N on Zn(0 0 0 1) and ZnO(1 0 1 ¯ 0) surfaces were theoretically studied by a first-principles calculation. Adsorption energy, total charge transfer, density of states, and electron density difference were calculated to evaluate the compatibility of C 4 F 7 N with Zn and ZnO. The results demonstrated that the interaction between C 4 F 7 N and ZnO(1 0 1 ¯ 0) is stronger than that of Zn(0 0 0 1). The dissociation pathway of C 4 F 7 N after adsorption on the ZnO(1 0 1 ¯ 0) surface was also determined, which shows that ZnO(1 0 1 ¯ 0) has a catalytic effect on the decomposition process of C 4 F 7 N. Compared with Al(1 1 1) and Cu(1 1 1), the dissociation of C 4 F 7 N on ZnO(1 0 1 ¯ 0) has a higher energy barrier, indicating that the reaction is more difficult to occur. As a result, Zn and ZnO have certain compatibility with C 4 F 7 N, which was also verified by experiments. Therefore, we infer that Zn shows potentials to be used as anti-corrosion coating in C 4 F 7 N gas-insulated electrical equipment. [ABSTRACT FROM AUTHOR]

• The interaction of C 4 F 7 N with α-Al 2 O 3 (0001) surface belongs to chemisorption. • The dissociation of C 4 F 7 N on α-Al 2 O 3 surface is difficult to occur. • C 4 F 7 N and α-Al 2 O 3 shows good thermal compatibility below 170 ℃. • The α-Al 2 O 3 -based materials can be used as insulators in C 4 F 7 N-filled electrical equipment. In this paper, the compatibility between C 4 F 7 N and α-Al 2 O 3 (0001) surface has been evaluated based on the density functional theory (DFT). The adsorption energy, total charge transfer, states analysis, and electron density difference were obtained to analyze the interaction behavior of C 4 F 7 N on α-Al 2 O 3 (0001) surface. The results demonstrated a chemisorption between C 4 F 7 N and α-Al 2 O 3 (0001) surface. Moreover, the pathway of C 4 F 7 N dissociated on α-Al 2 O 3 (0001) surface after the adsorption was determined. However, the activation energy required for the dissociation is too large to achieve, which means that the dissociation of C 4 F 7 N on α-Al 2 O 3 surface is difficult to occur. Additionally, the thermal compatibility between α-Al 2 O 3 and C 4 F 7 N were verified by experiments, which shows a certain compatibility between C 4 F 7 N and α-Al 2 O 3 (0001) under up to 170 ℃. The results demonstrate that α-Al 2 O 3 -based materials can be used as insulators in C 4 F 7 N-filled electrical equipment. [ABSTRACT FROM AUTHOR]