An investigation using DFT into the impact of hydrogen on oxygen migration processes during aluminum anodization

Abstract

First-principles computations were utilized to examine the impact of H atoms on the surface behavior of O atoms on the (111) surface of Al and their infiltration behavior into the Al crystal, with the aim of elucidating the behavior of ions in the anodic process during aluminum oxidation. According to the findings, the “abstract” action of H atoms significantly lowers the energy barrier preventing O from entering the Al crystal. The addition of a H atom influences the diffusion of O atoms in the Al crystal as well, and this can lower the activation energy of O atom migration between the tetrahedral interstitial locations from 1.23 eV to 0.35 eV. We can benefit from knowing how ions are transported and anodic oxidation occurs.