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Penta-graphene: A Promising Anode Material as the Li/Na-Ion Battery with Both Extremely High Theoretical Capacity and Fast Charge/Discharge Rate
Abstract
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.
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Metadata
- Authors
- Xiao, B., Li, Y.-C., Yu, X.-F., & Cheng, J.-B.
- Venue
- ACS Applied Materials & Interfaces
- Publisher
- American Chemical Society (ACS)
- Published
- 2016-12-15
- Volume
- 8
- Issue
- 51
- Pages
- 35342-35352
- ISSN
- 1944-8244 (ISSN-L)
- 1944-8252
- OpenAlex
- W2559950267
- Cited by
- 258
- References
- 53
- FWCI
- 7.93
- Type
- journal article
- Language
- en
- Open access
- closed
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