کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5350078 1503656 2014 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT investigations of the reaction mechanism of diethyl carbonate synthesis catalyzed by Cu(I)/β or Pd(II)/β zeolites
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
DFT investigations of the reaction mechanism of diethyl carbonate synthesis catalyzed by Cu(I)/β or Pd(II)/β zeolites
چکیده انگلیسی

- DFT calculation is carried out for diethyl carbonate synthesis on Cu(I)/β and Pd(II)/β. The reaction mechanism contains the oxidation of ethanol and the formation of DEC.
- Different reaction mechanism for the oxidation of ethanol on Cu(I)/β and Pd(II)/β have been confirmed.
- Two different reaction pathways for the formation of DEC on Cu(I)/β and Pd(II)/β have been compared.
- The break and formation of chemical bonds involved in the reaction process were analyzed using natural bond orbital (NBO) analysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 308, 30 July 2014, Pages 237-246
نویسندگان
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