کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423588 | 1507954 | 2010 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study on complete ethylene decomposition on flat and stepped Pd
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
We applied density functional theory (DFT) calculations to study ethylidyne (CCH3) adsorption and decomposition to C and H over flat and stepped Pd surfaces. Our calculations show that ethylidyne is the most stable molecule among all the possible dehydrogenation or decomposition residues of ethylene. We discuss various possible reaction pathways for ethylidyne decomposition and point out that the most probable one is via ethynyl (CCH) species suggested also by experimental observations. Our calculations indicate that the presence of steps modify the potential energy surface by increasing the binding of most of the species, and also lowering the activation barrier for several reactions. Furthermore we show that the energetics related to dehydrogenation of ethylene and its derivatives manifest a Brønsted-Evans-Polanyi type of behavior.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issues 9â10, 15 May 2010, Pages 762-769
Journal: Surface Science - Volume 604, Issues 9â10, 15 May 2010, Pages 762-769
نویسندگان
J. Andersin, K. Honkala,