کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5426691 1395897 2006 12 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Experimental and theoretical studies of adsorption of CH3 on α-Fe2O3 (0 0 0 1) surfaces
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Experimental and theoretical studies of adsorption of CH3 on α-Fe2O3 (0 0 0 1) surfaces
چکیده انگلیسی

Experimental and theoretical studies of adsorption of methyl on hematite (0 0 0 1) were carried out using a novel source of the methyl radicals, TPD, AES, QMS, LEED and density functional theory. The crystal surface was not very well characterized experimentally, due to the possible co-existence of several phases and tendency to form magnetite overlayers. Thus observed weak methyl adsorption could be tentatively assigned to defect sites. DFT pseudopotential supercell band structure calculations on clean and adsorbed idealized surfaces predict that the partially oxidized “ferryl structure” has largest adsorption energy, and that regular sites could also adsorb methyl radicals. Embedded-cluster models were used to extract local bonding information and details of electronic structure.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 600, Issue 14, 15 July 2006, Pages 2874-2885
نویسندگان
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