کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5148107 | 1497376 | 2017 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Building block candidates for the design of proton exchange membranes: Maleimide and its homologues
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
الکتروشیمی
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Density functional theory (DFT) calculations are applied to the study of proton transport in maleimide and its homologues, succinimide and phthalimide. The calculations reproduce correctly their structural characteristics and reveal the hydrogen bonding and proton hopping properties. Specifically, the calculations show that the potential barrier for proton transfer between two maleimide molecules is about 30.60 kcal molâ1 mediated by one or two water molecules with correction of solvation effect by water, and will decrease to about 13.22 kcal molâ1 if ethylphosphonic acid molecule is used as mediator with correction of solvation effect by phosphoric acid. In addition, the calculations also show that succinimide and phthalimide possess similar characteristics compared to maleimide. Finally, it is concluded that maleimide and its homologues are building block candidates for the design of high-temperature proton exchange membranes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 1, 5 January 2017, Pages 515-526
Journal: International Journal of Hydrogen Energy - Volume 42, Issue 1, 5 January 2017, Pages 515-526
نویسندگان
Xuejiao Li, Liuming Yan, Baohua Yue,