Two-dimensional honeycomb borophene oxide: A promising anode material offering super high capacity for Li/Na-ion batteries

Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and Na storage behaviors in the recently discovered 2D topologica...

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Bibliographic Details
Published in:arXiv.org 2019-04
Main Authors: Hu, Junping, Zhong, Chengyong, Wu, Weikang, Liu, Ning, Liu, Yu, Yang, Shengyuan A, Ouyang, Chuying
Format: Article
Language:English
Subjects:
Anodes
Borophene
Diffusion barriers
Diffusion rate
Electrode materials
First principles
Ion diffusion
Lithium ions
Lithium-ion batteries
Open circuit voltage
Rechargeable batteries
Sodium
Sodium-ion batteries
Storage capacity
Two dimensional materials
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Summary:Rational design of novel two-dimensional (2D) electrode materials with high capacity is crucial for the further development of Li-ion and Na-ion batteries. Herein, based on first-principles calculations, we systemically investigate Li and Na storage behaviors in the recently discovered 2D topological nodal-loop metal - the honeycomb borophene oxide (h-B2O). We show that h-B2O is an almost ideal anode material. It has good conductivity before and after Li/Na adsorption, fast ion diffusion with diffusion barrier less than 0.5 eV, low open-circuit voltage (less than 1 V), and small lattice change (less than 6.2%) during intercalation. Most remarkably, its theoretical storage capacity is extremely high, reaching up to 2137 mAh/g for Li and 1425 mAh/g for Na. Its Li storage capacity is more than six times higher than graphite (372 mAh/g), and is actually the highest among all 2D materials discovered to date. Our results strongly suggest that 2D h-B2O is an exceedingly promising anode material for both Li- and Na-ion batteries with super high capacity.
ISSN:2331-8422
DOI:10.48550/arxiv.1904.13084