کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5364232 | 1388313 | 2008 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study Adsorption of chlorophenol on the Cu(1 1 1) surface: A first-principles density functional theory study](/preview/png/5364232.png)
چکیده انگلیسی
The interaction between a 2-chlorophenol (C6H4OHCl) molecule and the Cu(1Â 1Â 1) surface has been investigated using density functional theory as an initial step in gaining a better understanding of the catalyzed formation of dioxin compounds on a clean copper surface. The 2-chlorophenol molecule is found to form several weakly bonded, horizontally and vertically oriented configurations. Dissociative modes have also been investigated. For the latter, the formation of phenyl and benzyne fragments is found to be more energetically favourable than the formation of 2-chlorophenoxy radicals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 254, Issue 14, 15 May 2008, Pages 4218-4224
Journal: Applied Surface Science - Volume 254, Issue 14, 15 May 2008, Pages 4218-4224
نویسندگان
Mohammednoor Altarawneh, Marian W. Radny, Phillip V. Smith, John C. Mackie, Eric M. Kennedy, Bogdan Z. Dlugogorski,