کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
10243804 | 47177 | 2005 | 13 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Application of transition path sampling methods in catalysis: A new mechanism for CC bond formation in the methanol coupling reaction in chabazite
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
کاتالیزور
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Application of transition path sampling methods in catalysis: A new mechanism for CC bond formation in the methanol coupling reaction in chabazite Application of transition path sampling methods in catalysis: A new mechanism for CC bond formation in the methanol coupling reaction in chabazite](/preview/png/10243804.png)
چکیده انگلیسی
We describe the application of transition path sampling methods to the methanol coupling reaction in the zeolite chabazite; these methods have only been recently applied to complex chemical systems. Using these methods, we have found a new mechanism for the formation of the first CC bond. In our mechanism, the reaction, at 400â°C, proceeds via a two-step process: (1) the breaking of the CO bond of the chemisorbed methoxonium cation, followed by the transfer of a hydride ion from the remaining methanol molecule to the methyl cation, resulting in the formation of H2O, CH4, and CH2OH+ and (2) a simultaneous proton transfer from methane to water, and direct CC bond formation between the methyl anion and CH2OH+, resulting in the formation of ethanol. The CC bond forming process has the higher barrier, with an activation energy of about 100.49âkJ/mol.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 105, Issue 1, 15 July 2005, Pages 93-105
Journal: Catalysis Today - Volume 105, Issue 1, 15 July 2005, Pages 93-105
نویسندگان
Cynthia S. Lo, Ravi Radhakrishnan, Bernhardt L. Trout,