کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6613775 | 459615 | 2014 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Solvent Stripping Dynamics of Lithium ion solvated by ethylene carbonates: A direct ab-initio molecular (AIMD) Study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
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چکیده انگلیسی
Solvent dissociation dynamics from solvated lithium ion solvated by ethylene carbonates (EC) have been investigated by means of direct ab-initio molecular dynamics (AIMD) method. The lithium ion was solvated by four EC molecules as the first solvation shell. It was found that the solvation number of lithium ion is drastically changed from 4 to 1 when the solvated lithium ion accepts an excess electron. The binding energy of Li-EC decreased to a one-tenth. Finally, the contact ion pair composed of Li+ and ECâ was formed as the product. The mechanism of solvent dissociation was discussed on the basis of theoretical results.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 120, 20 February 2014, Pages 57-64
Journal: Electrochimica Acta - Volume 120, 20 February 2014, Pages 57-64
نویسندگان
Hiroto Tachikawa, Shigeaki Abe,