期刊
APPLIED PHYSICS LETTERS
卷 95, 期 18, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3259650
关键词
ab initio calculations; adsorption; boron; doping profiles; graphene; lithium; secondary cells
资金
- Australian Research Council (ARC) through the ARC Discover Project [DP0772999]
- National Research Foundation of Korea through the WCU (World Class University) Program [R32-2008-000-20093-0]
The adsorption of Li ions on boron doped graphene was investigated using a first-principles method. Our results show that, as boron doping turns graphene into an electron-deficient system, more Li ions can be captured around boron doped centers than in pristine graphene. One boron atom doped into graphene (6C ring unit) can adsorb six Li ions, which indicates that boron doped graphene is an efficient Li-ion storage material for lithium batteries. Further investigations show that, under limited conditions, boron doped graphene (BC5) can form Li6BC5 compound after Li-ion adsorption, corresponding to a lithium storage capacity of 2271 mAh/g which is six times that of graphite.
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