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	Alkali-Metal-Doped B-80 as High-Capacity Hydrogen Storage Media
	Li, Yuanchang ; Zhou, Gang ; Li, Jia ; Gu, Bin-Ling ; Duan, Wenhui
	2010-05-06 ; 2010-05-06
关键词	SYNCHRONOUS-TRANSIT METHOD AB-INITIO MOLECULES WATER Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary
中文摘要	We study the feasibility of the alkali-metal (AM = Li, Na, K)-doped B-80 fullerenes for hydrogen storage using first-principles calculations. It is found that the AM atoms are strongly attached at the centers of the pentagons of the B-80, forming B(80)AM(m) complexes (1 <= m <= 12). This bonding can be attributed to the charge transfer between the AM atoms and fullerenes, such as the case of the C(60)AM. The charge redistribution induces an electric field mainly around the positively charged AM atoms, which polarizes the H-2 molecules but does not make them dissociate. The B80Na12 and B80K12 can store up to 72 H, molecules with binding energies of 1.67 and 1.99 kcal/mol, respectively, resulting in gravimetric densities of hydrogen of 11.2% and 9.8%. Moreover, the AM atoms do not cluster on the B80, which facilitates the reversible hydrogen adsorption/ desorption.
语种	英语 ; 英语
出版者	AMER CHEMICAL SOC ; WASHINGTON ; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
内容类型	期刊论文
源URL	[http://hdl.handle.net/123456789/14314]
专题	清华大学
推荐引用方式 GB/T 7714	Li, Yuanchang,Zhou, Gang,Li, Jia,et al. Alkali-Metal-Doped B-80 as High-Capacity Hydrogen Storage Media[J],2010, 2010.
APA	Li, Yuanchang,Zhou, Gang,Li, Jia,Gu, Bin-Ling,&Duan, Wenhui.(2010).Alkali-Metal-Doped B-80 as High-Capacity Hydrogen Storage Media..
MLA	Li, Yuanchang,et al."Alkali-Metal-Doped B-80 as High-Capacity Hydrogen Storage Media".(2010).

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