کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575148 | 1504340 | 2005 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The role of water in the initial steps of methanol oxidation on Pt(1Â 1Â 1)
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
We report the results of quantum-chemical and ab initio molecular dynamics studies within the framework of density functional theory for the oxidation of methanol on the (1Â 1Â 1) face of a platinum single crystal. In aqueous solution the oxidation of methanol starts by the formation of a hydrogen bond from the OH group of the methanol to a solvent molecule. The initial step of the reaction is the cleavage of a CH bond which points towards the platinum surface; this is followed by rapid dissociation of the methanol OH bond, which leads to formaldehyde as a stable intermediate on the time scale of the simulation. Charge delocalization is achieved by the formation of a Zundel ion (H5O2+) in the aqueous phase. The further evolution provides hints for the following steps of methanol oxidation and proton conduction in the environment of a liquid-fed direct methanol fuel cell.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 319, Issues 1â3, 7 December 2005, Pages 185-191
Journal: Chemical Physics - Volume 319, Issues 1â3, 7 December 2005, Pages 185-191
نویسندگان
C. Hartnig, E. Spohr,