کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
63168 47674 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Theoretical study of dehydrogenation and isomerisation reactions of propylene on Pt(111)
چکیده انگلیسی

We have investigated the thermodynamics of the dehydrogenation of propylene to propylidyne on Pt(111) for a 0.25 ML coverage. We have also determined the adsorption energies and most favourable adsorption sites for propylene, propylidyne, and all of the C3Hx (x=3–7x=3–7) intermediates (1-propyl, 2-propyl, propylidene, 1-propenyl, 2-propenyl, propenylidene, and propynyl). All surface species are more stable than gas-phase propylene. Propylidyne is found to be the most stable species at the surface, in agreement with previous experiments. All surface moieties adsorb on sites where the metal atoms replace the missing hydrogen, thereby preserving a sp3 hybridisation of the C atoms of the adsorbed hydrocarbon. We used the adsorption energies to compute the overall reaction energies for a total of 18 elementary CH bond activation and isomerisation reactions that are likely to be involved in the dehydrogenation of propylene. The combination of energy and vibrational frequency calculations allowed us to propose some species as possible intermediates of the decomposition process—propylidene and 1-propenyl.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Catalysis - Volume 241, Issue 1, 1 July 2006, Pages 115–122
نویسندگان
, , , , , ,