کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5422309 | 1507913 | 2013 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Methane oxidation over Pd and Pt studied by DFT and kinetic modeling
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Methane dissociation and subsequent formation of water and carbon-dioxide over Pd and Pt are investigated with density functional theory calculations and microkinetic modeling. Adsorption energies for reaction intermediates and activation barriers for CH4 dissociation and water formation are calculated for the (111), (100), (211) and (321) facets. The dissociative adsorption of methane is found to be the rate determining step on all considered facets. The results show that Pt has higher catalytic activity than Pd and that the (100) surface is the most active facet at moderate temperatures for both Pd and Pt. At low temperatures, the reaction is limited, in particular on Pd(100), by poisoning of OH-groups.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 616, October 2013, Pages 206-213
Journal: Surface Science - Volume 616, October 2013, Pages 206-213
نویسندگان
Adriana Trinchero, Anders Hellman, Henrik Grönbeck,