کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7837305 | 1504170 | 2018 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
CO oxidation on AlAu nano-composite systems
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using first principles method we report the CO oxidation behaviour of AlAu nano-composites in three different size ranges: Al6Au8, Al13Au42 and a periodic slab of AlAu(1â¯1â¯1) surface. The clusters prefer enclosed structures with alternating arrangement of Al and Au atoms, maximising AuδâAlδ+ bonds. Charge distribution analysis suggests the charge transfer from Al to Au atoms, corroborated by the red shift in the density of states spectrum. Further, CO oxidation on these nano-composite systems was investigated through both Eley - Rideal and Langmuir Hinshelwood mechanism. While, these clusters interact with O2 non-dissociatively with an elongation of the OO bond, further interaction with CO led to formation of CO2 spontaneously. On contrary, the CO2 evolution by co-adsorption of O2 and CO molecules has a transition state barrier. On the basis of the results it is inferred that nano-composite material of AlAu shows significant promise toward effective oxidative catalysis.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 502, 6 March 2018, Pages 18-26
Journal: Chemical Physics - Volume 502, 6 March 2018, Pages 18-26
نویسندگان
C. Rajesh, C. Majumder,