کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423793 | 1395801 | 2009 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ab initio calculations of CO physisorption on ceria(1Â 1Â 1)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Applying the method of increments, we have performed MP2 and CCSD(T) calculations for the physisorption of CO on a cerium site on the ceria(1Â 1Â 1) surface. Our calculations predict an interaction energy of â0.28Â eV. We have compared our calculations to previous CCSD(T) calculations for the physisorption of CO on a cerium site on the ceria(1Â 1Â 0) surface and found a difference in the interaction energy that is related to the different structure of the two surfaces. On the ceria(110) surface only 30% of the interaction energy originate from electron correlation effects, but on the ceria(111) surface almost the entire binding energy (80%) is due to electron correlation effects. Analyses of the interaction energy contributions show that most of the electron correlation part originates from the interaction of CO with the O ions in the topmost surface layer.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 16, 15 August 2009, Pages 2619-2623
Journal: Surface Science - Volume 603, Issue 16, 15 August 2009, Pages 2619-2623
نویسندگان
Carsten Müller, Beate Paulus, Kersti Hermansson,