Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5447213 | Journal of Physics and Chemistry of Solids | 2017 | 20 Pages |
Abstract
First-principles calculations have been performed on the layer-defect Al2O3 surface to model the interaction and erosion by water molecules (H2O) and chloride ions (Clâ). The results evidence that for the Al-defect surface, prefer to react with H2O and Clâ, which not be found for O-defect surface systems. For the adsorption energy and binding energy calculations, the Al-defect surface has larger value than O-defect surface. The DOS results show that the hydrolysis reactions of the first adsorbed layer of H2O only happen on the Al-defect surface because of the strong orbital hybridization between O atoms and Clâ. And when low concentrations of Clâ reach the surface, they prefer to erode the Al-defect surface with producing Al-Cl compounds, while they prefer to interact with H2O upon the O-defect surface. Furthermore, the electron density and population data are calculated for more information to analysis the effect of surface corrosion by Clâ.
Keywords
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun,