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
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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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 1â3, 15 November 2011, Pages 92-98
Journal: Computational and Theoretical Chemistry - Volume 975, Issues 1â3, 15 November 2011, Pages 92-98
نویسندگان
Takayoshi Ishimoto, Teppei Ogura, Michihisa Koyama,