کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1665693 | 1518052 | 2014 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Influence of antisite defect upon decomposition of nitrous oxide over graphene-analogue SiC
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Using density functional theory including dispersion correction, we have studied adsorption of nitrous oxide (N2O) molecule on the pristine and antisite defected graphene-like silicon carbide (h-SiC) in terms of energetic, geometric and electronic properties. The N2O is weakly adsorbed on the pristine sheet releasing energies in the range of 14.2 to 28.9 kJ/mol. Electronic properties of the pristine h-SiC are not influenced by the adsorption process. It is predicted that the N2O molecule can strongly interact with the Si-antisite defected sheet (DSi) in such a way that its oxygen atom diffuses into the surface, releasing an N2 molecule. The energy of this reaction is calculated to be about 540.1 kJ/mol and the electronic properties of the DSi are slightly altered.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 552, 3 February 2014, Pages 111-115
Journal: Thin Solid Films - Volume 552, 3 February 2014, Pages 111-115
نویسندگان
Ali Ahmadi Peyghan, Morteza Moradi,