期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 119, 期 16, 页码 8662-8670出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp512411g
关键词
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资金
- National Key Project for Basic Research of China [2011CB922101, 2014CB921104, 2013CB922301]
- China Postdoctoral Science Foundation [2014M551544]
- NSFC [11374137, 61125403, 11105075, 11274177, 11447192]
- PAPD
- National Science Council of Taiwan [NSC98-2113-M-001-029-MY3, NSC101-2113-M-001-023-MY3]
- Academia Sinica [10804053]
Black phosphorus (P) has been considered as a promising candidate for anodes due to its ability to absorb a large amount of Li atoms. Unfortunately, lithiation of bulk black P induces huge structural deformation, which limits its application. Here, on the basis of the density functional theory calculation, we predict that the newly found two-dimensional (2D) black and blue P are good electrodes for high-capacity lithium-ion batteries. Our theoretical calculations indicate that, in contrast to bulk black P, the monolayer and double-layer black and blue P can maintain their layered structures during lithiation and delithiation cycles. Moreover, it is found that Li diffusion on the surfaces of black and blue P has relatively low energy barriers (<0.4 eV), and the single-layer blue P and double-layer black and blue P possess high charge capacities.
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