کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11005954 | 1498218 | 2018 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Quantum-chemical modeling of the charge transport properties of the ammonium form of Nafion
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Quantum-chemical modeling of structure and cation migration barriers in Nafion-like ammonium substituted ionomers plasticized with dimethyl sulfoxide (DMSO) was investigated by ab initio calculations. We use B3LYP/6-31G* hybrid density functional methods and the PBE/PAW method taking into account the gradient corrections and periodic boundary conditions. It is shown that at a low content of DMSO (nâ¯â¤â¯4), NH4+ cation removal from the SO3â-group occurs with a significant energy cost (>0.4â¯eV). As the amount of DMSO increases, both the separation energy and the barriers to ammonium ion migration decrease to 0.1-0.2â¯eV. Ab initio molecular dynamics modeling demonstrated that at a moderate temperature (~350â¯K), there is a rapid (~15â¯ps) redistribution of the DMSO molecules between the Nafion chains located at distances â¤2â¯nm.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Solid State Ionics - Volume 325, 1 November 2018, Pages 214-220
Journal: Solid State Ionics - Volume 325, 1 November 2018, Pages 214-220
نویسندگان
T.S. Zyubina, A.I. Prokhorov, A.S. Zyubin, E.A. Sanginov, Yu.A. Dobrovolsky, V.M. Volokhov,