کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7832094 | 1503287 | 2007 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Relationship between Al/Mg Ratio and the Stability of Single-layer Hydrotalcite
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
On the basis of a single-layer hydrotalcite model, various computations with density functional theory (DFT) were carried out for the purpose of investigating the relationship between the Al/Mg molar ratio and the stability of single-layer hydrotalcite. With the increase in the Al/Mg molar ratio, both Al-O and Mg-O distances gradually became large and reached maximum at the ratio of 7:12. However, once the Al-O-Al triple was formed by continuously increasing the ratio, the case was dramatically different and the hydrotalcite structure phase dissolved. In consideration of the difference of the bond energy between Al-O and Mg-O, the structures formed at Al/Mg molar ratios of 6:13 and 7:12 were much more stable among all the constructed ones. In fact, if these results are extended to single layer hydrotalcite, high symmetry structures with ratios of 1:2 and 1:3 will be easily obtained in experiment. Therefore, in the case, where the formation of the Al-O-Al triple is avoided, the best synthesizing scheme may be heightening the ratio of Al/Mg.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 6, June 2007, Pages 795-800
Journal: Acta Physico-Chimica Sinica - Volume 23, Issue 6, June 2007, Pages 795-800
نویسندگان
Zuoyin Yang, Hongwei Zhou, Jingchang Zhang, Weiliang Cao,