کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
220811 | 463353 | 2007 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Adsorption of formic acid on Pt(1 1 1) in the presence of water
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
We report first results of quantum-chemical density functional theory calculations of the adsorption of formic acid on the Pt(1 1 1) surface from gas phase and in the presence of water molecules. We determine stable configurations of clusters HCOOH · (H2O)n, for n = 0,1,2 and their possible reaction products on uncharged and charged surfaces. The bonding of adsorbed molecules is analysed on the basis of charge transfer functions. All stable configurations of adsorbed formic acid in the presence of 0, 1 or 2 water molecules show the OCO plane of the molecule to be perpendicular or almost perpendicular to the metal surface. Stable configurations with the OCO plane parallel to the surface are not observed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Electroanalytical Chemistry - Volume 607, Issues 1–2, 1 September 2007, Pages 133–139
Journal: Journal of Electroanalytical Chemistry - Volume 607, Issues 1–2, 1 September 2007, Pages 133–139
نویسندگان
C. Hartnig, J. Grimminger, E. Spohr,