Planar net-t: A new high-performance metallic carbon anode material for lithium-ion batteries
Planar net-t: A new high-performance metallic carbon anode material for lithium-ion batteries
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Planar net-t：一种新型高性能锂离子电池金属碳负极材料
DOI：
10.1016/j.carbon.2018.10.075
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发表时间：
2018
期刊：
影响因子：
10.9
通讯作者：
Zhaolin Zhan
中科院分区：
文献类型：
--
作者：
Xiao Wang;Zhaolin Zhan
基于第一性原理计算，我们提出了一种新的二维（2D）碳同素异形体（net-τ），它由四边形、五边形、六边形、八边形和十边形环组成。我们的研究结果表明，净-τ是一个具有固有金属丰度的动态稳定相。值得注意的是，研究发现净-τ的最大理论容量达到558 mAh g−1，是商业石墨和最近预测的ψ-石墨烯（372 mAh g−1）的1.6倍。同时，净τ具有较低的扩散能垒（0.296 eV）和开路电位（0.039 V），具有良好的锂离子电池负极材料潜力。同样重要的是，net-τ可以通过与苯并环丁烯和富勒烯的多次中间反应，通过自下而上的方案合成。这些有趣的发现不仅增加了二维金属碳同素异形体家族，而且通过设计高阶碳环的二维结构，为实现高性能阳极材料提供了一种新的策略。
Based on first-principles calculations, we propose a new two-dimensional (2D) carbon allotrope (net-τ), which consists of quadrilateral, pentagonal, hexagonal, octagonal and decagonal rings. Our results demonstrate that the net-τ is a dynamically stable phase with intrinsic metallicity. Remarkably, it is found that the maximum theoretical capacity of the net-τ reaches 558 mAh g−1on one side, which is 1.6 times that of commercial graphite and recently predictedψ-graphene (372 mAh g−1). Meanwhile, the net-τ has a relatively low diffusion energy barrier (0.296 eV) and open-circuit potential (0.039 V), which shows its good potential as an anode material for lithium-ion batteries. Equally important, the net-τ may be synthesized by a bottom-up scheme through multiple intermediate reactions with benzocyclobutene and fulvalene. These interesting findings not only increase the family of two-dimensional metallic carbon allotropes, but also provide a novel strategy to realize high-performance anode materials by designing a 2D structure with high-order carbon rings.