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First-principles studies of the two-dimensional 1H-BeP2 as an electrode material for rechargeable metal ion (Li+, Na+, K+) batteries.
- Source :
-
Computational Materials Science . Jan2023, Vol. 216, pN.PAG-N.PAG. 1p. - Publication Year :
- 2023
-
Abstract
- [Display omitted] Finding high-performance electrode materials is one of the most effective ways to improve the energy density of current metal-ion batteries. MoS 2 -like 1H-BeP 2 is intrinsically metallic before and after adsorption of metal ions and shows good electrical conductivity. Based on present first-principles calculations, 1H-BeP 2 could be regarded as a potential promising electrode material for metal-ion batteries. Importantly, the fully Li (Na) phase X 4 BeP 2 (X = Li, Na) for 1H-BeP 2 exhibits a high theoretical capacity of 1510 mAh/g with up to one layer of potassium ions, outperforming most previously reported 2D candidates. Meanwhile, it is found that the open circuit voltage and diffusion barrier of 1H-BeP 2 after fully adsorbed metal ions were as low as 0.17 V, 0.22 V and 0.34 V, respectively, which was surprising. Present studies would be helpful for the exploration of novel 1H-BeP 2 type electrode materials for metal-ion batteries. [ABSTRACT FROM AUTHOR]
- Subjects :
- *METAL ions
*OPEN-circuit voltage
*DIFFUSION barriers
*ELECTRODES
*ENERGY density
Subjects
Details
- Language :
- English
- ISSN :
- 09270256
- Volume :
- 216
- Database :
- Academic Search Index
- Journal :
- Computational Materials Science
- Publication Type :
- Academic Journal
- Accession number :
- 160314510
- Full Text :
- https://doi.org/10.1016/j.commatsci.2022.111868