کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5447213 | 1511496 | 2017 | 20 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
First-principles modeling of layer-defect of Al2O3 surface eroded by H2O and Clâ
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
مواد الکترونیکی، نوری و مغناطیسی
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چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Physics and Chemistry of Solids - Volume 110, November 2017, Pages 129-135
Journal: Journal of Physics and Chemistry of Solids - Volume 110, November 2017, Pages 129-135
نویسندگان
Chuan-Hui Zhang, Bao Chen, Ying Jin, Dong-Bai Sun,