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First-principles study on the enhancement of lithium storage capacity in boron doped graphene

Appl. Phys. Lett. 95, 183103 (2009); doi:10.1063/1.3259650

Published 4 November 2009

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Xianlong Wang,1,2 Zhi Zeng,2 Hyojun Ahn,3 and Guoxiu Wang1
1School of Mechanical, Materials and Mechatronic Engineering and Institute for Superconducting and Electronic Materials, University of Wollongong, New South Wales 2522, Australia
2Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China
3School of Materials Science and Engineering, Gyeongsang National University, 900 Gazwa-dong, Jinju, Gyeongnam 660-701, Republic of Korea
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. ©2009 American Institute of Physics
History: Received 21 August 2009; accepted 19 October 2009; published 4 November 2009
Permalink: http://link.aip.org/link/?APPLAB/95/183103/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.15.-m
    Methods of electronic structure calculations (condensed matter)
  • 68.43.Mn
    Adsorption kinetics
  • 61.72.up
    Doping and impurity implantation in other materials
  • 82.47.Aa
    Lithium-ion batteries
  • 71.20.Tx
    Electronic structure of fullerenes and related materials; intercalation compounds
  • YEAR: 2009

PUBLICATION DATA

ISSN:
0003-6951 (print)   1077-3118 (online)
Publisher:
AIP is a member of CrossRef AIP

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