کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
53746 46982 2015 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A first-principles modeling of glycerol and ammonia interactions on the cation-deficient VSbO4(1 1 0) surface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
A first-principles modeling of glycerol and ammonia interactions on the cation-deficient VSbO4(1 1 0) surface
چکیده انگلیسی


• Glycerol and ammonia interactions.
• Vanadium antimonate.
• DFT calculations.
• Glycerol chemisorption involves isolated V cations.

Glycerol, a major by-product of biodiesel production, is usually involved in reactions of low selectivity. Recently, it has been reported that new reaction of glycerol ammoxidation on vanadium antimonate led to very promising results in terms of conversion and selectivity to acrylonitrile, a valuable monomer for the chemical industry. Therefore, in this work we performed theoretical calculations based on the density functional theory (DFT), in order to study glycerol and ammonia interactions on the cation-deficient VSbO4(1 1 0) surface. Our results show that glycerol and ammonia interactions on Brønsted acid sites are rather weak, reaching adsorption energy values of −0.72 eV and −0.67 eV, respectively. However, the interactions of those molecules on Lewis acid sites are more favorable. Glycerol adsorption mainly involves V sites (−2.83 eV); while the most stable interaction of ammonia (−2.08 eV) leads to a new NSb bond, suggesting the participation of Sb sites in CN bonds formation.

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ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Catalysis Today - Volume 254, 1 October 2015, Pages 53–61
نویسندگان
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