کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7164874 1462879 2014 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Application of density functional theory to the nitric oxide heterogeneous reduction mechanism in the presence of hydroxyl and carbonyl groups
ترجمه فارسی عنوان
استفاده از نظریه کاربردی چگالی به مکانیسم کاهش نیتروژن اکسید نیتریک در حضور گروه هیدروکسیل و کربونیل
موضوعات مرتبط
مهندسی و علوم پایه مهندسی انرژی انرژی (عمومی)
چکیده انگلیسی
Comprehensive theoretical calculations are carried out to investigate the nitric oxide (NO) heterogeneous reduction mechanism in the presence of hydroxyl (OH) and carbonyl (>CO) groups. Energetics (activation energy and thermochemistry data) and kinetics (thermal rate constant) for the proposed pathways are provided by density functional theory (DFT) and conventional transition state theory (TST), respectively. The role played by OH and >CO has been clarified. In the presence of OH, four stepwise reactions with the highest energy barrier of 251.7 kJ/mol are found to produce new active sites. Subsequently, a number of elementary reactions with energy barrier below 116.1 kJ/mol take place to reduce NO. The role of > CO is to yield NCO intermediate. The formation of NCO is highly exothermic with 709.4 kJ/mol, which contributes to the elimination of carbon dioxide (CO2) and nitrogen (N2). The discovered mechanism is consistent with previous experimental observation that NO heterogeneous reduction is enhanced due to the presence of oxygen.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Energy Conversion and Management - Volume 83, July 2014, Pages 167-176
نویسندگان
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