کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
187197 459637 2013 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Probing the temperature dependence of proton transfer to charged platinum electrodes by reactive molecular dynamics trajectory studies
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Probing the temperature dependence of proton transfer to charged platinum electrodes by reactive molecular dynamics trajectory studies
چکیده انگلیسی

We have performed reactive trajectory calculations of proton discharge on charged platinum surfaces as a function of temperature and charge. A recently developed 9-state empirical valence bond model has been employed. The temperature dependence follows an Arrhenius law with activation energies in the range of 0.1 eV. The activation energy for the discharge reaction decreases significantly with increasing driving force as modeled by an increasingly negative surface charge on the electrode. The analysis shows that the average orientation of molecules in the adsorbed water layer reacts to the approaching proton. Within increasing temperature, configurations become more prevalent which facilitate fast proton transfer by Grotthuss style proton hops from the second to the first layer. This effect becomes more pronounced near more negatively charged surfaces and leads to the computed reduction of the activation energy.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 101, 1 July 2013, Pages 341–346
نویسندگان
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