Application of decaborane (B10H14) and its fluoro derivatives as an anode in Li- ion battery: A DFT Study
محل انتشار: بیستمین کنفرانس شیمی فیزیک ایران (IPCC۲۰)
سال انتشار: 1396
نوع سند: مقاله کنفرانسی
زبان: انگلیسی
مشاهده: 550
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شناسه ملی سند علمی:
ISPTC20_089
تاریخ نمایه سازی: 2 تیر 1397
چکیده مقاله:
Application of decaborane (B10H14) and its fluoro derivatives in Li-ion batteries has been investigatedthrough density functional theory (DFT) computations. The results indicate that decaborane (B10H14) has a negativevalue of cell voltage which is meaningless. A strategy is introduced to improve the performance of B10H14. Thehydrogen atoms in different positions are substituted by fluorine atoms. The cell voltage of decaborane fluoroderivatives remarkably increase up to 1.10 V. This investigation may evoke one’s attention to the design of novelanode in Li-ion batteries based on boron nanomaterials.
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نویسندگان
M Yousefizadeh
Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
E Shakerzadeh
Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran
M Bamdad
Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran