Adsorption of hydrogen on boron-doped graphene: A first-principles prediction

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	Adsorption of hydrogen on boron-doped graphene: A first-principles prediction
	Y. G. Zhou; X. T. Zu; F. Gao; J. L. Nie; H. Y. Xiao
	2009
发表期刊	Journal of Applied Physics
ISSN	0021-8979
卷号	105 期号:1
摘要	The doping effects of boron on the atomic adsorption of hydrogen on graphene have been investigated using density functional theory calculations. The hydrogen adsorption energies and electronic structures have been considered for pristine and B-doped graphene with the adsorption of hydrogen on top of carbon or boron atom. It is found that the B-doping forms an electron-deficient structure and decreases the hydrogen adsorption energy dramatically. For the adsorption of hydrogen on top of other sites, similar results have also been found. These results indicate that the hydrogen storage capacity is improved by the doping of B atom. (C) 2009 American Institute of Physics. [DOI: 10.1063/1.3056380]
部门归属	[zhou, y. g.; zu, x. t.; nie, j. l.; xiao, h. y.] univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china. [zu, x. t.] chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china. [gao, f.] pacific nw natl lab, richland, wa 99352 usa.;zhou, yg (reprint author), univ elect sci & technol china, dept appl phys, chengdu 610054, peoples r china;zhouyungang1@126.com
关键词	Walled Carbon Nanotubes Generalized Gradient Approximation Total-energy Calculations Wave Basis-set Substitution-reaction Graphite Exchange Plane Surfaces
URL	查看原文
WOS记录号	WOS:000262534100143
引用统计	被引频次：68[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/32622
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. G. Zhou,X. T. Zu,F. Gao,et al. Adsorption of hydrogen on boron-doped graphene: A first-principles prediction[J]. Journal of Applied Physics,2009,105(1).
APA	Y. G. Zhou,X. T. Zu,F. Gao,J. L. Nie,&H. Y. Xiao.(2009).Adsorption of hydrogen on boron-doped graphene: A first-principles prediction.Journal of Applied Physics,105(1).
MLA	Y. G. Zhou,et al."Adsorption of hydrogen on boron-doped graphene: A first-principles prediction".Journal of Applied Physics 105.1(2009).