کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6608326 | 459540 | 2016 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
![عکس صفحه اول مقاله: Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm Crystal structure predictions of NaxC6O6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm](/preview/png/6608326.png)
چکیده انگلیسی
Crystal structure predictions of NaxC6O6 (x = 2.5, 3, 3.5, and 4) have been carried out using first-principles calculations in conjunction with an evolutionary algorithm to understand charge/discharge mechanisms in the NaxC6O6 cathode of organic-based sodium-ion batteries. We predict a new stacking of C6O6 molecules that is different from the well-known stacking of Na2C6O6. Calculated voltages of the NaxC6O6 battery as a function of x with the new C6O6 stacking are consistent with experimental results. The electronic structure analyses show that the intermolecule bonding and antibonding states of C6O6 have important roles on the battery reaction mechanism.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 195, 20 March 2016, Pages 1-8
Journal: Electrochimica Acta - Volume 195, 20 March 2016, Pages 1-8
نویسندگان
Tomoki Yamashita, Hiroyoshi Momida, Tamio Oguchi,