کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
62474 | 47641 | 2008 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
What determines the catalyst's selectivity in the ethylene epoxidation reaction
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: What determines the catalyst's selectivity in the ethylene epoxidation reaction What determines the catalyst's selectivity in the ethylene epoxidation reaction](/preview/png/62474.png)
چکیده انگلیسی
The selectivity of a catalyst in ethylene epoxidation reaction was addressed using quantum mechanical computer simulations. We found that the catalyst's selectivity in the reaction of oxametallacycle to form ethylene epoxide (EO) rather than the competing acetaldehyde (Ac) is determined in part by the differential bonding affinity of the catalyst toward the O and C atoms of the oxametallacycle. This interplay between O– and C–metal bond strength is due to the different structures of the two transition states. Based on this finding, we introduce a new indicator that determines the difference between the EO and Ac activation energies in the oxametallacycle reaction remarkably well for a number of different materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Catalysis - Volume 254, Issue 2, 10 March 2008, Pages 304–309
Journal: Journal of Catalysis - Volume 254, Issue 2, 10 March 2008, Pages 304–309
نویسندگان
Anton Kokalj, Paola Gava, Stefano de Gironcoli, Stefano Baroni,