铝阳极氧化过程中氢对氧迁移影响的理论研究

The effect of hydrogen on oxygen migration during aluminum anodization:A first-principles study.

为了研究铝阳极氧化过程中离子在阳极反应中的行为,利用第一性原理研究了氢原子对氧原子在铝(111)表面的吸附迁移行为的影响及氧原子向铝晶体内部的渗透行为的影响.结果表明,由于“抽象”(abstract)效应,氢原子的存在大大降低了氧进入铝晶体的能垒.氢原子的引入也影响了氧原子在铝晶体中的扩散,这可以显著降低氧原子在四面体间隙位置之间迁移的活化能(从1.23eV到0.35eV).这些结论助于我们了解阳极氧化过程和离子迁移过程.

In order to explore the behavior of ions in the anodic reaction during aluminum oxidation,the first-principles calculations were used to study the influence of H atoms on the surface behavior of O atoms on the Al(111)surface and the infiltration behavior of O atoms into the Al crystal.The results show that the presence of H atoms greatly reduces the energy barrier for O entering Al crystal due to the"abstract"effect.The introduction of H atom also effects the diffusion of O atom in Al crystal,which can significantly reduce the activation energy(from 1.23 eV to 0.35 eV)for O atom to migrate between the tetrahedral interstitial positions.It is helpful for us to understand the anodic oxidation process and ion transport process.