High Mobility and High Storage Capacity of Lithium in sp-sp2 Hybridized Carbon Network: The Case of Graphyne
High Mobility and High Storage Capacity of Lithium in sp-sp2 Hybridized Carbon Network: The Case of Graphyne
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DOI：
10.1021/jp201062m
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发表时间：
2011-05-05
影响因子：
3.7
通讯作者：
Liu, Xiangdong
中科院分区：
文献类型：
--
作者：
Zhang, Hongyu;Zhao, Mingwen;Liu, Xiangdong
我们已经进行了第一性原理计算来探索锂在石墨炔中的能量学和动力学，石墨炔是一种由sp-sp(2)杂化碳原子组成的新型碳同素异形体，与可充电锂离子电池的阳极锂嵌入有关。石墨的Li扩散被限制在层间空间（面内扩散），而石墨独特的原子排列和电子结构使得Li离子在石墨烯中的面内和面外扩散具有中等势垒（0.53-0.57 eV）。石墨烯中锂的最高嵌层密度可以是LiC4，超过了常用石墨中LiC6的上限。高锂迁移率和高存储容量使石墨炔成为电池负极材料的一个很有前途的候选材料。
We have carried out first-principles calculations to explore the energetics and dynamics of Li in graphyne, a novel carbon allotrope consisting of sp-sp(2) 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, 0.53-0.57 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.