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arXiv · 1904.13084

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

Junping Hu·Chengyong Zhong·Weikang Wu·Ning Liu·Yu Liu·Shengyuan A. Yang·Chuying Ouyang
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Abstract

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.

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Junping Hu, Chengyong Zhong, Weikang Wu, Ning Liu, Yu Liu, Shengyuan A. Yang, Chuying Ouyang. 2019-04-30. Two-dimensional honeycomb borophene oxide: A promising anode material offering super high capacity for Li/Na-ion batteries. https://doi.org/10.1088/1361-648x%2Fab4f4d

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