کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9590658 | 1507009 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study Mechanism of thiophene hydrodesulfurization on a Mo3S9 model catalyst. A computational study](/preview/png/9590658.png)
چکیده انگلیسی
The reaction mechanism of thiophene hydrodesulfurization (HDS) on a Mo3S9 model catalyst has been investigated at the GGA level of density functional theory. On the basis of the computed energetic data, 2,5-dihydrothiophene has been identified as the most important intermediate of HDS processes, and it is responsible for the direct formation of butadiene as the principal product. Neither the stepwise formation of cis-2-butene nor that of butane is competitive. However, butene (or butane) can be obtained from the hydrogenation of the formed butadiene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 726, Issues 1â3, 1 August 2005, Pages 81-92
Journal: Journal of Molecular Structure: THEOCHEM - Volume 726, Issues 1â3, 1 August 2005, Pages 81-92
نویسندگان
Xiao-Qian Yao, Yong-Wang Li, Haijun Jiao,