Hydrogen Storage Capacity Study of a Li+Graphene Composite System with Different Charge States

doi:10.1088/0256-307X/30/10/107306

Chin. Phys. Lett.

2013, Vol. 30

Issue (10): 107306 DOI: 10.1088/0256-307X/30/10/107306

CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES

Hydrogen Storage Capacity Study of a Li+Graphene Composite System with Different Charge States

SUI Peng-Fei, ZHAO Yin-Chang, DAI Zhen-Hong^**, WANG Wei-Tian

Computational Physics Laboratory, Institute of Opto-electronic Information Technology, Yantai University, Yantai 264005

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SUI Peng-Fei, ZHAO Yin-Chang, DAI Zhen-Hong et al 2013 Chin. Phys. Lett. 30 107306

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Abstract Based on first-principles plane-wave calculations, we firstly reconfirm that the Li+graphene complex can be taken as a hydrogen storage medium with capacity of 12.8wt%. Then metal adsorption properties of this Li+graphene system with different charge states are investigated. Finally, the hydrogen storage ability of the charging system is calculated. Our calculations show that adding positive charge on a Li+graphene composite results in a conspicuous reduction of Li 2s and Li 2p orbital occupation with respect to the C 2p state. As a result, a stronger bonding between Li and graphene is formed, and a special double-layer hydrogen adsorption structure has been found. Compared to the neutral system, utilizing the positive charged Li+graphene to store hydrogen molecules can solve the issue of clustering of metal atoms after releasing hydrogen, and can improve hydrogen storage capacity up to a gravimetric density of 20.4wt%, correspondingly one adsorbed Li atom can effectively absorb up to seven H₂ molecules.

Received: 10 May 2013 Published: 21 November 2013

PACS:	73.22.Pr	(Electronic structure of graphene)
	81.05.ue	(Graphene)
	61.48.Gh	(Structure of graphene)
	71.15.Mb	(Density functional theory, local density approximation, gradient and other corrections)

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https://cpl.iphy.ac.cn/10.1088/0256-307X/30/10/107306 OR https://cpl.iphy.ac.cn/Y2013/V30/I10/107306

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	SUI Peng-Fei
	ZHAO Yin-Chang
	DAI Zhen-Hong
	WANG Wei-Tian

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