کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
63402 | 47686 | 2006 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A theoretical study of coverage effects for ethylene epoxidation on Cu(111) under low oxygen pressure
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
The effect of oxygen coverage on the molecular mechanism of ethylene epoxidation on Cu(111) under ultra-high-vacuum conditions was studied by means of periodic density functional calculations. Oxygen coverages of 1/16 and 1/4 monolayer were considered. The results indicate that the barriers leading to ethylene oxide and acetaldehyde from a common oxametallacycle intermediate depend on the oxygen coverage. In particular, the decrease in the energy barrier leading to the epoxide with oxygen coverage can be correlated with a concomitant change in the formation energy of the desired product. It is also suggested that the optimum oxygen coverage for the epoxidation of a given olefin on Cu surfaces likely vary from one molecule to the other.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Catalysis - Volume 243, Issue 2, 25 October 2006, Pages 404–409
Journal: Journal of Catalysis - Volume 243, Issue 2, 25 October 2006, Pages 404–409
نویسندگان
Daniel Torres, Nuria Lopez, Francesc Illas,