论文标题
在受限的多层生长机制下，AL2C单层的超高锂存储能力
Ultra-High Lithium Storage Capacity of Al2C Monolayer under Restricted Multilayered Growth Mechanism
论文作者
论文摘要
设计具有高锂特异性能力的阳极材料对于高能密度锂离子电池的发展至关重要。在此，提出了一种独特的锂生长机制，即锂的限制多层生长以及锂储存策略，以实现超高特异性能力和避免锂的树突状生长之间的平衡。特别是，基于第一原理计算，我们表明具有平面四层碳结构的AL2C单层可以是实现限制性多层增长机制作为2D阳极材料的理想平台。 Furthermore, the Al2C monolayer exhibits ultra-high specific capacity of lithium of 4059 mAh/g, yet with a low dif-fusion barrier of 0.039-0.17 eV as well as low open circuit voltage in the range of 0.002-0.34 V. These novel properties endow the Al2C monolayer a promising anode material for future lithium ion batteries.我们的研究提供了一种设计有前途的2D阳极材料的新方法，具有较高的特异性，快速锂离子扩散和安全的锂储存机制。
Designing anode materials with high lithium specific capacity is crucial to the development of high energy-density lithium ion batteries. Herein, a distinctive lithium growth mechanism, namely, the restricted multilayered growth for lithium, and a strategy for lithium storage are proposed to achieve the balance between the ultra-high specific capacity and the need to avert uncontrolled dendritic growth of lithium. In particular, based on first-principles computation, we show that the Al2C monolayer with planar tetracoordinate carbon structure can be an ideal platform for realizing the restricted multilayered growth mechanism as a 2D anode material. Furthermore, the Al2C monolayer exhibits ultra-high specific capacity of lithium of 4059 mAh/g, yet with a low dif-fusion barrier of 0.039-0.17 eV as well as low open circuit voltage in the range of 0.002-0.34 V. These novel properties endow the Al2C monolayer a promising anode material for future lithium ion batteries. Our study offers a new way to design promising 2D anode materials with high specific capacity, fast lithium-ion diffusion, and safe lithium storage mechanism.
