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

Wang, X; Zeng, Z; Ahn, H; Wang, G

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

Wang, X Zeng, Z Ahn, H Wang, G

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Publisher:: American Institute of Physics
Publication Type:: Journal Article
Citation:: Wang Xianlong et al. 2009, 'First-principles study on the enhancement of lithium storage capacity in boron doped graphene', American Institute of Physics, vol. 95, no. 18, pp. 183103-1-183103-3.
Issue Date:: 2009

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Field	Value	Language
dc.contributor.author	Wang, X	en_US
dc.contributor.author	Zeng, Z	en_US
dc.contributor.author	Ahn, H	en_US
dc.contributor.author	Wang, G	en_US
dc.date.accessioned	2011-02-07T06:18:23Z
dc.date.available	2011-02-07T06:18:23Z
dc.date.issued	2009	en_US
dc.identifier	2009006364	en_US
dc.identifier.citation	Wang Xianlong et al. 2009, 'First-principles study on the enhancement of lithium storage capacity in boron doped graphene', American Institute of Physics, vol. 95, no. 18, pp. 183103-1-183103-3.	en_US
dc.identifier.issn	0003-6951	en_US
dc.identifier.other	C1UNSUBMIT	en_US
dc.identifier.uri	http://hdl.handle.net/10453/13053
dc.description.abstract	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	en_US
dc.publisher	American Institute of Physics	en_US
dc.relation.ispartof	Applied Physics Letters	en_US
dc.relation.ispartof	Verified OK	en_US
dc.relation.isbasedon	http://dx.doi.org/10.1063/1.3259650	en_US
dc.rights	The following article has been submitted to/accepted by Applied Physics Letters. After it is published, it will be found at http://dx.doi.org/10.1063/1.3259650 .	en_US
dc.subject	ab initio calculations, adsorption, boron, doping profiles, graphene, lithium, secondary cells	en_US
dc.subject.classification	Condensed Matter Physics	en_US
dc.title	First-principles study on the enhancement of lithium storage capacity in boron doped graphene	en_US
dc.type	Journal article
utslib.citation.volume	95	en_US
utslib.citation.number	18	en_US
utslib.location	Melville, USA	en_US
utslib.citation.startpage	183103-1	en_US
utslib.citation.endpage	183103-3	en_US
utslib.identifier.org	SCI.Faculty of Science	en_US
utslib.for	020400	en_US
utslib.percentage	50	en_US
utslib.copyright.status	closed_access

Abstract:

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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http://hdl.handle.net/10453/13053