Biphenylene Nanotube: A Promising Anode Material for Sodium‐Ion Batteries

نویسندگان

چکیده

The properties of pristine and boron-doped biphenylene nanotubes (BPNT BBPNT, respectively) as anode materials for sodium storage are studied using density functional theory (DFT). To this end, the electronic properties, adsorption energy, diffusion energy barrier, open-circuit voltage (OCV), theoretical capacity evaluated. states calculations indicate that BPNT BBPNT with zero band gap have a metallic character, which is critical electron transferring in electrode materials. calculation energies suggests inside tube has better than outside. Also, doping boron improves outside nanotube. Sodium ion sees three ways to penetrate from tube. Calculations illustrate bigger ring eight atoms 7.08 eV compared other cavities, more appropriate diffusion. This decreases 5.84 after doping. OCV profile confirms structure acceptable range sodium-ion batteries (SIBs). Finally, work obtains 403.82 mAh g−1 (without clustering) potential use SIBs.

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ژورنال

عنوان ژورنال: Advanced Materials Interfaces

سال: 2023

ISSN: ['2196-7350']

DOI: https://doi.org/10.1002/admi.202202415