کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6530678 1419892 2017 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Decarbonylation and hydrogenation reaction of furfural on Pd/Cu(111) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Decarbonylation and hydrogenation reaction of furfural on Pd/Cu(111) surface
چکیده انگلیسی
The adsorption behavior, decarbonylation and hydrogenation reaction mechanisms of furfural on best Pd/Cu(111) bimetallic model were investigated by density functional theory method. The results show that the initial adsorption at O3-Pd-top and O7-Cu-hcp site is most stable, with the adsorption energy of 73.4 kJ/mol. On the Pd/Cu(111) bimetallic surface, decarbonylation reaction of furfural is more likely to occur. The decarbonylation reaction of furfural has low activation energy. Each steps of decarbonylation mechanism is exothermic reaction. Furfural tends to form (C4H3O)CO by losing the H atom from the branch chain, and furan is then formed by decarbonylation and hydrogenation of the intermediate. Throughout the process, the hydrogenation of C4H3O is the rate-determining step with the highest activation energy barrier of 72.6 kJ/mol. For the hydrogenation of furfural, reacting with the first hydrogen is the rate-determining step, and it has the highest reaction energy barrier of 290.4 kJ/mol.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Fuel Chemistry and Technology - Volume 45, Issue 1, January 2017, Pages 34-42
نویسندگان
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