کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426142 1395878 2007 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
The dissociation of molecularly adsorbed CO and CN over the 4d transition metals: A universal relationship between the reaction barriers and the reaction enthalpies
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
The dissociation of molecularly adsorbed CO and CN over the 4d transition metals: A universal relationship between the reaction barriers and the reaction enthalpies
چکیده انگلیسی

Density functional theory calculations are used to study the stability of molecularly adsorbed CO and CN over transition metal surfaces. The minimum energy reaction pathways, corresponding reaction barriers (Ea), and reaction enthalpies (ΔH) for the dissociation of CO and CN to atomic products over the 4d transition metals from Zr to Pd have been determined. CO is found to be the more stable adsorbate on the right hand side of the period (from Tc onwards), whereas CN is the more stable surface species on the early metals (Zr, Nb and Mo). A single linear relationship is found to exist that correlates the barriers of both reactions with their respective reaction enthalpies.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 601, Issue 2, 15 January 2007, Pages 341-345
نویسندگان
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