کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5424338 1395820 2010 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Atomic and electronic structure of methanol on Ge(1 0 0)
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Atomic and electronic structure of methanol on Ge(1 0 0)
چکیده انگلیسی
We have performed density-functional theory (DFT) calculations to investigate the adsorption structures of methanol on a Ge(1 0 0) surface. Among many possible adsorption configurations, the most favorable configurations at room temperature were found to be those in which the OH-dissociated methanol molecule forms O-Ge bonds, with the methoxy group either parallel or perpendicular to the Ge surface. The spatial arrangement of methoxy group relative to the Ge(1 0 0) surface is not critical. The dissociated H is bonded to an adjacent up-Ge atom, passivating the dangling bond. The possibility of H diffusion to other Ge atoms is also investigated. The corresponding simulated images explain well the adsorption features observed experimentally. The reaction pathways explain the feasibility of OH-dissociative structures at room temperature. The two OH-dissociative configurations where methoxy groups are either parallel or perpendicular to Ge surfaces are similar in thermodynamic and kinetic aspects.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 604, Issue 2, 15 January 2010, Pages 129-135
نویسندگان
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