In:
New Journal of Chemistry, Royal Society of Chemistry (RSC), Vol. 47, No. 20 ( 2023), p. 9852-9860
Abstract:
The development of anode materials with superior performance is necessary and urgent to improve the performance of lithium-ion batteries. In this study, the electrochemical performance of the penta-TaB anode is evaluated using density functional theory, phonon dispersion calculations, and ab initio molecular dynamics simulations. The results show that the porous penta-TaB has a theoretical Li-ion capacity of 559 mA h g −1 and a lower diffusion barrier of 0.09 eV for Li-ions on the two-dimensional furrow surface of penta-TaB. Meanwhile, penta-TaB exhibits high conductivity, low open-circuit voltage and good cycling stability throughout the lithiation process. All these results indicate that penta-TaB can be used as a promising anode material for lithium-ion batteries.
Type of Medium:
Online Resource
ISSN:
1144-0546
,
1369-9261
Language:
English
Publisher:
Royal Society of Chemistry (RSC)
Publication Date:
2023
detail.hit.zdb_id:
1472933-7