کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1406792 | 1501872 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst DFT and experimental investigations of the formation and adsorption of enolic species on Al2O3 catalyst](/preview/png/1406792.png)
چکیده انگلیسی
Density functional theory (DFT) calculations have been carried out to study the formation of enolic species on Al2O3. The formation mechanisms of surface enolic species from ethanol on Al2O3 have been described in detail with particular emphasis on an analysis of the geometrical structure and simulant IR spectra. The results indicate that the calculated IR spectra are in agreement with the experimental data. In addition, the adsorption energy of enolic species on Al2O3 catalyst surface was also investigated.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 892, Issues 1–3, 15 December 2008, Pages 320–324
Journal: Journal of Molecular Structure - Volume 892, Issues 1–3, 15 December 2008, Pages 320–324
نویسندگان
Hongwei Gao, Hong He, Yunbo Yu, Tingxia Yan,