کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1308936 1499154 2015 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Hydrodenitrogenation of pyridine on MoP(0 1 0): Competition between hydrogenation and denitrification
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی معدنی
پیش نمایش صفحه اول مقاله
Hydrodenitrogenation of pyridine on MoP(0 1 0): Competition between hydrogenation and denitrification
چکیده انگلیسی


• DFT study hydrodenitrogenation (HDN) of pyridine on MoP(0 1 0).
• Hydrogenation reaction network to elucidate the mechanism of pyridine HDN.
• The competition between hydrogenation and denitrification.

Periodic density functional theory (DFT) calculations were performed to investigate the hydrodenitrogenation (HDN) mechanism of pyridine on MoP(0 1 0). The geometries and energies for the adsorbed pyridine were first described, and then the competition between hydrogenation and denitrification of pyridine were analysed to elaborate the HDN mechanism. Our results show that pyridine has side-on and end-on adsorption modes on MoP(0 1 0), in which the most stable η4(N1,C2,C3,C5) configuration of the side-on mode facilitates the hydrogenation of pyridine. The favourable HDN pathway of pyridine proceeds along the pyridine → 4-Monohypyridine → 3,4-Dihydropyridine → 1,3,4-Trihydropyridine → 1,3,4,5-Tetrahydropyridine → CH(CH2)3CHNH route. The denitrification process could not exhibit the competitive advantage until after the fourth hydrogenation step of 1,3,4,5-Tetrahydropyridine. This theoretical work provides further information on the HDN mechanism of pyridine on MoP(0 1 0), and also provides insight into the understanding of competition between hydrogenation and denitrification.

Periodic density functional theory (DFT) calculations have been performed to investigate the hydrodenitrogenation (HDN) mechanism of pyridine on MoP(0 1 0). The favourable HDN pathway of pyridine proceeds along pyridine → 4-Monohypyridine → 3,4-Dihydropyridine → 1,3,4-Trihydropyridine → 1,3,4,5-Tetrahydropyridine → CH(CH2)3CHNH route. The denitrification process could not exhibit the competitive advantage until reaching the fourth hydrogenations intermediate of 1,3,4,5-Tetrahydropyridine.Figure optionsDownload as PowerPoint slide

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Inorganica Chimica Acta - Volume 435, 24 August 2015, Pages 30–37
نویسندگان
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