Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7833113 | Applied Surface Science | 2018 | 8 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Ruiqin Hu, Jianqiu Zhou,