Cite this article as: Tan Xin,An Ze-Yu,Xu Ping-Ping,Ren Yuan,Sun Shi-Yang. The effect of hydrogen on oxygen migration during aluminum anodization: a first-principles study. [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 011006 (in Chinese) |
The effect of hydrogen on oxygen migration during aluminum anodization: a first-principles study. |
Hits 502 Download times 117 Received:September 03, 2021 Revised:October 07, 2021 |
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Key Words
Anion Anodizing Adsorption Migration First-principles |
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Abstract
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In order to investigate 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 its infiltration behavior 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 1.23eV to 0.35eV) 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. |
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