کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594873 | 1395913 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular precursor-mediated methanol dissociation on Si(1Â 1Â 1)7Â ÃÂ 7: ab initio study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Molecular precursor-mediated methanol dissociation on Si(1Â 1Â 1)7Â ÃÂ 7: ab initio study Molecular precursor-mediated methanol dissociation on Si(1Â 1Â 1)7Â ÃÂ 7: ab initio study](/preview/png/9594873.png)
چکیده انگلیسی
We present an ab initio study of methanol interaction with the Si(1Â 1Â 1)7Â ÃÂ 7 surface using a Si(1Â 1Â 1)4Â ÃÂ 2 model. The study of the methanol dissociation on Si(1Â 1Â 1)4Â ÃÂ 2 shows that pair dissociation on adatom-restatom dangling bonds is largely favoured, in agreement with the experimental observations. The “center” type adatom is slightly more reactive than the “corner” type one, although the difference is weak. Similar behaviour is observed in both adatom types. Our results for a direct CH3OH dissociation favouring a basic cleavage (adsorption of OH and CH3 fragments) rather than an acidic one (adsorption of H and OCH3 fragments), we are finally led to take a kinetic effect into consideration to reconcile theory with experiment. We show that the presence of molecular precursor states is possible. Different orientations with respect to the silicon dangling bonds of these molecular precursors are investigated. However, the corresponding energies are very close and, considering their relative energies, it is finally difficult to discriminate between acidic and basic cleavages.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 577, Issue 1, 20 February 2005, Pages 15-21
Journal: Surface Science - Volume 577, Issue 1, 20 February 2005, Pages 15-21
نویسندگان
Ph. Sonnet, L. Stauffer, M. Habar, C. Minot,