Journal
JOURNAL OF PHYSICS-CONDENSED MATTER
Volume 32, Issue 6, Pages -Publisher
IOP Publishing Ltd
DOI: 10.1088/1361-648X/ab4f4d
Keywords
2D h-B2O; high-capacity anode material; first-principles calculation; Li-ion batteries; Na-ion batteries
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Funding
- Natural Science Foundation of China (NSFC) [11904153, 51962010, 11804039]
- Natural Science Foundation of Jiangxi Province [20171BAB216014]
- Scientific Research Fund of Jiangxi Provincial Education Department [GJJ171010]
- Singapore Ministry of Education Academic Research Fund Tier 2 [MOE2017-T2-2-108]
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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 (<1 V), and small lattice change (<6.2%) during intercalation. Most remarkably, its theoretical storage capacity is extremely high, reaching up to 2137 mAh center dot g(-1) for Li and 1425 mAh center dot g(-1) for Na. Its Li storage capacity is more than six times higher than graphite (similar to 372 mAh center dot g(-1)), and is almost 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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