کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5416340 1506890 2010 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Density functional study of CO binding on small AgnPdm clusters
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Density functional study of CO binding on small AgnPdm clusters
چکیده انگلیسی
Density functional theory calculations were carried out for CO binding on small AgnPdm clusters (n + m ⩽ 4). CO binds to Pd sites much stronger than Ag sites. Generally the CO binding energy increases with the Pd content increasing for the given cluster size. The binding site is the most sensitive factor to the C-O stretching frequency shifts. The binding energy correlates roughly with the magnitude of the metal-C-O frequency. Our calculation suggests that AgnPdm may react with CO dissociatively by ejecting Ag monomer or dimer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 955, Issues 1–3, 15 September 2010, Pages 66-70
نویسندگان
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