کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5394889 1505650 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Stability and hydration structure of model perfluorosulfonic acid compound systems, CF3SO3H(H2O)n (n = 1-4), and its isotopomer by the direct treatment of H/D nuclear quantum effects
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Stability and hydration structure of model perfluorosulfonic acid compound systems, CF3SO3H(H2O)n (n = 1-4), and its isotopomer by the direct treatment of H/D nuclear quantum effects
چکیده انگلیسی
We theoretically analyzed the stability and hydration structures of perfluorosulfonic acid (PFSA) for polymer electrolyte fuel cell (PEFC) by using model compound systems, CF3SO3H and its D isotopomer with one to four water molecules (H2O/D2O). We applied to the systems the multi-component molecular orbital method that takes into account the quantum effects of H and D nuclei directly. By comparing the results of H/D isotopomers, we clearly demonstrated the geometrical difference in hydrogen bonds due to the difference of H/D quantum behavior. The interaction energy of deuterated hydrogen bonds became small due to the weakness of hydrogen bond by the deuterium substitution. When four water molecules are hydrated, only the proton transfer structure for H compound was obtained due to the drastic change of the potential. We also analyzed the details of geometry and electronic charge of H/D isotopic oxonium ions, H3O+, H2DO+, HD2O+, and D3O+, in proton transfer structures.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1–3, 15 November 2011, Pages 92-98
نویسندگان
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