期刊
SCIENCE CHINA-PHYSICS MECHANICS & ASTRONOMY
卷 55, 期 8, 页码 1376-1382出版社
SCIENCE PRESS
DOI: 10.1007/s11433-012-4796-4
关键词
bilayer grapheme; lithium ion battery; defect; first-principles calculation
资金
- National Natural Science Foundation of China [50802089, 51072183]
- Scientific Research Foundation for the Returned Overseas Chinese Scholars, Ministry of Education of China [[2008] 890]
- Natural Science Foundation of Zhejiang Province [Y4090280]
Lithium intercalated bilayer graphene has been investigated using first-principles density functional theory calculations. Results show that there exist AB and AA stacking sequences for bilayer graphene in which the latter is more favorable for the Li storage and the former will evolve into the latter with the intercalation of Li ions. The relationship between the interlayer distance of two graphene sheets and the intercalated capacity of Li ions is discussed. It is found that structural defect is identified to store Li ions more favorably than pristine bilayer graphene and an isolated C atom vacancy in bilayer graphene can capture three Li ions between two graphene sheets.
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