High Mobility and High Storage Capacity of Lithium in sp鈥搒p2 Hybridized Carbon Network: The Case of Graphyne

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• 作者：Hongyu Zhang ; Mingwen Zhao ; Xiujie He ; Zhenhai Wang ; Xuejuan Zhang ; Xiangdong Liu
• 刊名：Journal of Physical Chemistry C
• 出版年：2011
• 出版时间：May 5, 2011
• 年：2011
• 卷：115
• 期：17
• 页码：8845-8850
• 全文大小：847K
• 年卷期：v.115,no.17(May 5, 2011)
• ISSN：1932-7455

文摘

We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphyne, a novel carbon allotrope consisting of sp鈥搒p² hybridized carbon atoms, relevant for anode lithium intercalation in rechargeable Li-ion batteries. In contrast to graphite where Li diffusion is confined in the interlayer space (in-plane diffusion), the unique atomic arrangement and electronic structures enable both in-plane and out-plane diffusion of Li ions in graphyne with moderate barriers, 0.53鈥?.57 eV. The highest Li intercalation density in graphyne can be LiC₄, exceeding the up limit of LiC₆ in the commonly used graphite. The high lithium mobility and high storage capacity make graphyne a promising candidate for the anode material in battery applications.