掺杂石墨烯改善环氧树脂机械性能和抗腐蚀性能的机理研究

采用基于密度泛函理论的第一性原理方法,研究了本征石墨烯和掺杂石墨烯对环氧树脂的吸附行为.主要研究了四种石墨烯:本征石墨烯(P-graphene)、B掺杂的石墨烯(B-graphene)、N掺杂的石墨烯(N-graphene)和O掺杂的石墨烯(O-graphene).结果表明,O掺杂有利于降低石墨烯对环氧树脂的吸附能.从电子结构上看,O掺杂的石墨烯与环氧树脂发生轨道杂化,且二者的电荷密度明显重叠,说明O掺杂的石墨烯与环氧树脂的相容性好.因此,在环氧树脂涂层中加入O掺杂的石墨烯有望成为一种提高环氧树脂涂层机械性能和抗腐蚀性能的方法 .

Mechanism study of doped graphene on improving mechanical properties and corrosion resistance of epoxy resin

Abstract: We investigate the adsorption behavior of epoxy resin on graphenes using the first-principles method of density functional theory combined with the pseudopotential approximation. Four types of graphenes have been mainly considered: pristine graphene (P-graphene), B-doped graphene (B-graphene), N-doped graphene (N-graphene) and O-doped graphene (O-graphene). The results indicate that doping O is beneficial to decrease the adsorption energy of graphene to epoxy resin. From the perspective of electronic structure, O-doped graphene and epoxy resin have orbital hybridization, and their charge densities are obviously overlapped, indicating that O-doped graphene has better compatibility with epoxy resin. Therefore, the addition of O-doped graphene into epoxy resin coating is expected to be a method to improve the mechanical properties and corrosion resistance of epoxy resin coating.