Adsorption and diffusion of sodium on boron-doped carbon nanotube

The first principles have been performed to investigated the performance of the boron-doped (B-doped) carbon nanotube for sodium-ion batteries. The Na adsorption energies at H 1 and B 1 sites are -2.821 eV and -2.523 eV, which have decreased by 0.985 and 0.846 eV as compared with pure CNT, respectiv...

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Bibliographic Details
Published in:Journal of physics. Conference series 2023-03, Vol.2459 (1), p.12019
Main Authors: Fan, Kaimin, Ni, Jiangfeng, Tang, Jing, Ding, Ruiqiang, Zhu, Hongwei
Format: Article
Language:English
Subjects:
Adsorption
Boron
Carbon nanotubes
Electron transfer
Energy levels
First principles
Magnetic properties
Metallicity
Physics
Sodium
Sodium diffusion
Sodium-ion batteries
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Summary:The first principles have been performed to investigated the performance of the boron-doped (B-doped) carbon nanotube for sodium-ion batteries. The Na adsorption energies at H 1 and B 1 sites are -2.821 eV and -2.523 eV, which have decreased by 0.985 and 0.846 eV as compared with pure CNT, respectively. The results indicate that B-doped CNT is beneficial for Na adsorption. The Na diffusing between two hollow sites across the T C1 and B 1 sites shows low barriers of 0.309 eV. Additionally, the projected density of states (PDOS) shows that B-doped CNT exhibits metallicity and non-magnetic properties with Na adsorption, which is beneficial for electron transfer. The PDOS move towards higher energy levels, which is beneficial to enhance conductivity. These results suggest that B-doped CNT shows high performance as anode for sodium-ion batteries.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/2459/1/012019