2023
DOI: 10.1088/1742-6596/2459/1/012019
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Adsorption and diffusion of sodium on boron-doped carbon nanotube

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 … Show more

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Cited by 2 publications
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“…Post-synthetic modi cation is an easy method for modifying carbon nanotubes. Common dopants include nitrogen, phosphorus, sulfur, boron, etc [20][21][22][23][24][25] . The introduction of impurities can improve the insertion of metal ions into carbon materials, change the crystal structure and surrounding charge distribution, and reduce the migration and diffusion obstacles that metal ions must overcome during doping processes [26][27][28] .…”
mentioning
confidence: 99%
“…Post-synthetic modi cation is an easy method for modifying carbon nanotubes. Common dopants include nitrogen, phosphorus, sulfur, boron, etc [20][21][22][23][24][25] . The introduction of impurities can improve the insertion of metal ions into carbon materials, change the crystal structure and surrounding charge distribution, and reduce the migration and diffusion obstacles that metal ions must overcome during doping processes [26][27][28] .…”
mentioning
confidence: 99%