کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7835851 | 1503536 | 2018 | 16 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Confined Li ion migration in the silicon-graphene complex system: An ab initio investigation
ترجمه فارسی عنوان
مهاجرت محدود یونی یون در سیستم پیچیده سیلیکن گرافین: تحقیق اولیه
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
Silicon-Carbon complex systems play an important role in enhancing the performance of Si-based anode materials for Li ion batteries. In this work, the Li migration property of the Silicon-Graphene (Si-Gr) complex systems are investigated by using first-principles calculations. Especially, the effects of graphene coating on the migration of Li ions are discussed in detail. The distance between Si surface and graphene in the Si-Gr system significantly affects the lateral migration of Li ions. With the decrease of the distance from 4.715 to 3.844âÃ
, the energy barrier of Li ion migration also decreases from 0.115 to 0.067âeV, which are all lower than that of the case without graphene d(0.135 eV). However, smaller distance (3.586âÃ
) brings the high energy barrier (0.237âeV). Through AIMD calculations, it is found that the graphene coating in the Si-Gr complex system would result in the larger intercalation depths, more uniform distributions, and higher migration coefficients of Li ions. Further calculations of migration coefficients of Li ions at different temperature are used to obtained the activation energy for Li ions migration in the Si-Gr system, which is as low as 0.028âeV. This low activation energy shows that it is easy for Li ions migrating in the Si-Gr system. Our study provided the basically information to understand the migration mechanism of Li ions in Si-C system.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 436, 1 April 2018, Pages 505-510
Journal: Applied Surface Science - Volume 436, 1 April 2018, Pages 505-510
نویسندگان
Guoqing Wang, Bo Xu, Jing Shi, Xueling Lei, Chuying Ouyang,