Abstract
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 H1 and B1 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 TC1 and B1 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.
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