کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5425484 1395857 2006 9 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
CH4 dissociation on Ni surfaces: Density functional theory study
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
CH4 dissociation on Ni surfaces: Density functional theory study
چکیده انگلیسی

CH4 dissociation on Ni surfaces, which is important in CH4 reforming reactions, was discussed by using density functional theory. It was found that the CHx species were changed to CHxδ- anions after chemisorption. The site preference of CHx (x = 0-3) species on Ni(1 1 1), Ni(1 0 0) and Ni(1 1 0) was located on the basis of the computed chemisorption energies. Ni(1 0 0) is the most preferred surface for CH4 dissociation, compared to Ni(1 1 0) and the widely investigated Ni(1 1 1).

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 16, 15 August 2006, Pages 3226-3234
نویسندگان
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