کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
10244849 47706 2005 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Structure and catalytic processes of N-containing species on Rh(111) from first principles
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی کاتالیزور
پیش نمایش صفحه اول مقاله
Structure and catalytic processes of N-containing species on Rh(111) from first principles
چکیده انگلیسی
Density functional theory has been used to gain molecular understanding of various catalytic processes involving N species on Rh(111). These include CN, N2, and HCN formation and N2O decomposition. Our calculations substantiate the conclusion that, starting from chemisorbed C and N atomic species, CN formation is preferred over N2 formation, because of the lower activation energy of the former process (1.73 vs. 2.10 eV). HCN formation has been studied starting from adsorbed CH and N species, with a computed activation barrier of 1.35 eV. The process of binding CH to N is more favorable than recombination of C and N atoms into CN followed by hydrogenation. Concerning the adsorption and dissociation of N2O on Rh, two pathways have been investigated, leading to N2 or NO. From thermodynamic considerations, N2 can be concluded to be the preferred product resulting from N2O dissociation. Our results also support the participation of N2O as a reaction intermediate during reduction of nitric oxide to nitrogen over Rh surfaces by reaction of adsorbed NO and N atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Catalysis - Volume 232, Issue 1, 15 May 2005, Pages 179-185
نویسندگان
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