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Investigation of N $$_3$$ 3 C $$_5$$ 5 and B $$_3$$ 3 C $$_5$$ 5 bilayers as anode materials for Li-ion batteries by first-principles calculations
- Source :
- Scientific Reports, Vol 14, Iss 1, Pp 1-10 (2024)
- Publication Year :
- 2024
- Publisher :
- Nature Portfolio, 2024.
-
Abstract
- Abstract The best choice today for a realistic method of increasing the energy density of a metal-ion battery is to find novel, effective electrode materials. In this paper, we present a theoretical investigation of the properties of hitherto unreported two-dimensional B $$_3$$ 3 C $$_5$$ 5 and N $$_3$$ 3 C $$_5$$ 5 bilayer systems as potential anode materials for lithium-ion batteries. The simulation results show that N $$_3$$ 3 C $$_5$$ 5 bilayer is not suitable for anode material due to its thermal instability. On the other hand B $$_3$$ 3 C $$_5$$ 5 is stable, has good electrical conductivity, and is intrinsically metallic before and after lithium intercalation. The low diffusion barrier (0.27 eV) of Li atoms shows a good charge and discharge rate for B $$_3$$ 3 C $$_5$$ 5 bilayer. Moreover, the high theoretical specific capacity (579.57 mAh/g) connected with moderate volume expansion effect during charge/discharge processes indicates that B $$_3$$ 3 C $$_5$$ 5 is a promising anode material for Li-ion batteries.
- Subjects :
- Graphene
Electronic properties
Anode material
DFT calculations
Medicine
Science
Subjects
Details
- Language :
- English
- ISSN :
- 20452322
- Volume :
- 14
- Issue :
- 1
- Database :
- Directory of Open Access Journals
- Journal :
- Scientific Reports
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.130679fb52648b2952490b117ee4e02
- Document Type :
- article
- Full Text :
- https://doi.org/10.1038/s41598-024-61939-x