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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
Author NameAffiliationE-mail
Tan Xin Inner Mongolia University of Scienceand Technology heart_tan@126.com 
An Ze-Yu Inner Mongolia University of Scienceand Technology  
Xu Ping-Ping Inner Mongolia University of Scienceand Technology  
Ren Yuan Inner Mongolia University of Scienceand Technology  
Sun Shi-Yang* Inner Mongolia University of Scienceand Technology sunshy@imust.edu.cn 
Abstract
    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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