کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575465 | 1504349 | 2005 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Microscopic modelling of the reduction of a Zn(II) aqua-complex on metal electrodes
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The mechanism of the Zn(II) reduction from acid aqueous solution at a metal electrode surface has been elucidated at a microscopic level. The Anderson-Newns model was employed in order to construct the adiabatic potential energy surfaces along the solvent coordinate for several reactions as a function of the electrode-reactant distance and the overpotential. A quantum chemical approach was employed to treat the coupling of the reactant to the metal electrode within a cluster model. The reduction of a [Zn(H2O)6]2+ complex was found to proceed in the adiabatic regime, the transfer of the first electron being rate-determining. Main attention is focused on effects of a qualitative nature, which are discussed in the light of available experimental data. The electrode charge excess and distance of maximal approach were found to affect significantly the Frank-Condon barriers of the reaction. An experimentally observed dependence of the rate constant of Zn(II) reduction upon the electrode material has been interpreted.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 257-268
Journal: Chemical Physics - Volume 310, Issues 1â3, 4 April 2005, Pages 257-268
نویسندگان
Renat R. Nazmutdinov, Wolfgang Schmickler, Alexander M. Kuznetsov,