کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7833113 | 1503515 | 2018 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of Li adsorption on surface of Si clusters anchored N-doped defective graphene composite
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Comprehensive first-principles calculations are performed to investigate the effects of the Silicon clusters (Si-CLs) anchored in nitrogen-doped defective graphene hybrid materials on their potential applications as very promising interface energy storing materials in lithium-ion batteries (LIBs). Three different kinds of defective models, graphitic, pyridinic, and pyrrolic graphene have been introduced in our work. First, the stability of Si-CLs deposited on various N-doped graphene (N-G) sheets has been investigated, and their electronic properties have been explored using first-principles theory. Second, single and multiple lithium (Li) atoms adsorption on Si-CLs anchored in N-G have been carried out to test the Li storage performances of the hybrids. Our results confirm that the N-doped pyridinic graphene hybrid is the most suitable materials for Li adsorption among those three different structural graphene sheets. Due to the symmetric vacancy presence, the binding strength of Si-CLs on N-doped defective graphene (N-DG) is much more powerful than that of graphitic one. Furthermore, the Li uptaking ability of Si/graphene (Si-G) is studied by calculating the binding energy of Li atoms. As a result, that N-G not only can be used as a bumper material restricting Si volume expansion, but can also provide extra intercalation places for Li atoms.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 457, 1 November 2018, Pages 789-796
Journal: Applied Surface Science - Volume 457, 1 November 2018, Pages 789-796
نویسندگان
Ruiqin Hu, Jianqiu Zhou,