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为了阐明氯盐环境对混凝土中钢筋锈蚀反应的影响机理,采用基于密度泛函理论(DFT)中的第一性原理,运用CASTEP软件包建立了O2分子与Cl原子在Fe(100)表面的吸附模型,研究了Cl原子的存在对O2分子吸附于Fe(100)表面的吸附能、几何结构和表面电子特性的影响.结果表明,Cl原子的存在会增大O2分子与Fe(100)表面之间的吸附能和O2分子键长,减小O原子之间共价键,从而促使O2分子向基底表面靠近,并使得铁基底更容易失去电子,同时增大了Fe原子层向O原子的电子转移量.因此,Cl原子的存在会导致O2分子与基底Fe原子的相互作用增强,从而促进了O2分子的裂解以及基底表面原子间的成键,进而从微观尺度上证明了氯盐环境会显著促进混凝土中钢筋锈蚀氧化反应.
In order to elucidate the mechanism of chlorine salt environment on the corrosion reaction of steel bars in concrete, the adsorption of O2 molecules and Cl atoms on the Fe (100) surface was established by CASTEP software package based on the first principle of density functional theory (DFT) Model, the influence of the presence of Cl atoms on the adsorption energy, geometry and surface electronic properties of O2 adsorbed on Fe (100) surface has been studied. The results show that the presence of Cl atoms increases the interaction between O2 and Fe (100) And the adsorption energy between O2 atom and the covalent bond between O atoms to promote the O2 molecules near the surface of the substrate and make the iron substrate more easily lose electrons and increase the atomic layer of Fe atoms to O atoms Therefore, the presence of Cl atoms leads to the enhancement of the interaction between O2 molecules and the Fe atoms on the substrate, which promotes the cleavage of O2 molecules and the bonding between the atoms on the substrate surface, and further confirms that the chloride salt environment will be significant at the microscopic scale Promote Rust Corrosion and Oxidation Reaction in Concrete.