Penta-graphene: A Promising Anode Material as the Li/Na-Ion Battery with Both Extremely High Theoretical Capacity and Fast Charge/Discharge Rate

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• 作者：Bo Xiao ; Yan-chun Li ; Xue-fang YuJian-bo Cheng
• 刊名：ACS Applied Materials & Interfaces
• 出版年：2016
• 出版时间：December 28, 2016
• 年：2016
• 卷：8
• 期：51
• 页码：35342-35352
• 全文大小：779K
• ISSN：1944-8252

文摘

Recently, a new two-dimensional (2D) carbon allotrope named penta-graphene was theoretically proposed (Zhang, S.; et al. Proc. Natl. Acad. Sci. U.S.A. 2015, 112, 2372) and has been predicted to be the promising candidate for broad applications due to its intriguing properties. In this work, by using first-principles simulation, we have further extended the potential application of penta-graphene as the anode material for a Li/Na-ion battery. Our results show that the theoretical capacity of Li/Na ions on penta-graphene reaches up to 1489 mAh·g^–1, which is much higher than that of most of the previously reported 2D anode materials. Meanwhile, the calculated low open-circuit voltages (from 0.24 to 0.60 V), in combination with the low diffusion barriers (≤0.33 eV) and the high electronic conductivity during the whole Li/Na ions intercalation processes, further show the advantages of penta-graphene as the anode material. Particularly, molecular dynamics simulation (300 K) reveals that Li ion could freely diffuse on the surface of penta-graphene, and thus the ultrafast Li ion diffusivity is expected. Superior performance of penta-graphene is further confirmed by comparing with the other 2D anode materials. The light weight and unique atomic arrangement (with isotropic furrow paths on the surface) of penta-graphene are found to be mainly responsible for the high Li/Na ions storage capacity and fast diffusivity. In this regard, except penta-graphene, many other recently proposed 2D metal-free materials with pentagonal Cairo-tiled structures may be the potential candidates as the Li/Na-ion battery anodes.