The adsorption properties of environmentally friendly insulation gas C4F7N on Zn (0 0 0 1) and ZnO (1 0 [formula omitted] 0) surfaces: A first-principles study.

• 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]