First Principles Study of Penta-siligraphene as High-Performance Anode Material for Li-Ion Batteries
Abstract From first principles calculations, a novel pentagonal Si/C complexity is predicted to have potential applications as a promising anode material for Li-ion batteries. It is found that the structural and thermal stability of the penta-siligraphene (P-Si2C4) is better than penta-graphene that...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
SpringerOpen
2019-07-01
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| Series: | Nanoscale Research Letters |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1186/s11671-019-3097-5 |
| Summary: | Abstract From first principles calculations, a novel pentagonal Si/C complexity is predicted to have potential applications as a promising anode material for Li-ion batteries. It is found that the structural and thermal stability of the penta-siligraphene (P-Si2C4) is better than penta-graphene that is composed of C atoms only. Electronic band structure analysis shows that the empty C-2p z state in the P-Si2C4 provides space to accommodate and stabilize electrons from Li, which makes Li storage energetically favorable. As a result, four Li atoms can be stored by one formula unit of the P-Si2C4, corresponding to a theoretical gravimetric Li storage capacity of 1028.7 mAhg−1. The metallic electronic structures of the Li-adsorbed P-Li x Si2C4 as well as very small Li migration energy barriers are beneficial for fast charge/discharge performance of the battery. The mechanism on the Li adsorption interaction on the P-Si2C4 is discussed. These results demonstrate a novel strategy to design two-dimensional Si/C complex anode materials for high-performance Li-ion batteries. |
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| ISSN: | 1931-7573 1556-276X |