The adsorption properties of environmentally friendly insulation gas C_4F_7N on Zn (0001) and ZnO (1010) surfaces: A first-principles study

摘要

Recently, C4F7N has been considered as one of the most promising candidates to replace SF6 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 C4F7N has never been explored before. In this paper, the adsorption properties of C4F7N on Zn(0 0 0 1) and ZnO(1 0 (1) over bar 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 C4F7N with Zn and ZnO. The results demonstrated that the interaction between C4F7N and ZnO(1 0 (1) over bar 0) is stronger than that of Zn(0 0 0 1). The dissociation pathway of C4F7N after adsorption on the ZnO(1 0 (1) over bar 0) surface was also determined, which shows that ZnO (1 0 (1) over bar 0) has a catalytic effect on the decomposition process of C4F7N. Compared with Al(1 1 1) and Cu(1 1 1), the dissociation of C4F7N on ZnO(1 0 (1) over bar 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 C4F7N, which was also verified by experiments. Therefore, we infer that Zn shows potentials to be used as anti-corrosion coating in C4F7N gas-insulated electrical equipment.