کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416309 | 1506888 | 2010 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of NO and N2O on Cu-BEA zeolite
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Density function theory (DFT) has been applied to investigate the interactions between NO and N2O with Cu+ species in a beta zeolite (BEA) at sites T1 and T9. The geometries for Cu-BEA represented as 10T cluster, and complexes of NO and N2O adsorptions on them in η1-O and η1-N modes have been completely optimized. The calculated results showed that NOx could be adsorbed on Cu+ species in two modes, and N-O bond distances of NOx increase after adsorption. The adsorption energies of NO and N2O molecules in η1-N mode on Cu-BEA are larger than in η1-O mode, and the interactions between N2O or NO and Cu-BEA at site T9 are stronger than at T1 site.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 41-46
Journal: Journal of Molecular Structure: THEOCHEM - Volume 957, Issues 1â3, 15 October 2010, Pages 41-46
نویسندگان
Yuli Wang, Zhigang Lei, Runduo Zhang, Biaohua Chen,