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Boron based layered electrode materials for metal-ion batteries

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Abstract

Graphite is the most commonly used electrode material, which is mainly due to two key advantages, i.e., its layered structure acts a perfect framework for the accommodation and migration of ions, and the light atomic mass of carbon is conducive to obtaining a high specific capacity. As a neighbor of carbon in the periodic table, boron is even lighter than carbon, and it can also form various layered structures. Here, we systematically investigate boron-based layered compounds to explore their potential applications as electrode materials by means of first-principle calculations. Among various types of boron compounds, MXB4 (M = Li, Na, Mg; X = Al, Ga) with the YCrB4-type structure are found to be potentially excellent electrode materials for metal-ion batteries. The adsorption and migration of Li/Na/Mg in MXB4 have been presented, and migration barriers comparable with conventional electrode materials are observed. In particular, Li2AlB4 and Li2GaB4 are found to exhibit quite high specific capacities of 754 mA h g−1 and 470 mA h g−1 compared to the theoretical value of graphite (372 mA h g−1) as well as low average voltages of 0.71 V and 0.79 V, respectively, revealing that they may be good anode materials for Lithium ion batteries.

Graphical abstract: Boron based layered electrode materials for metal-ion batteries

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Publication details

The article was received on 27 Sep 2019, accepted on 02 Dec 2019 and first published on 02 Dec 2019


Article type: Paper
DOI: 10.1039/C9CP05318B
Phys. Chem. Chem. Phys., 2020, Advance Article

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    Boron based layered electrode materials for metal-ion batteries

    K. Hao, Q. Yan and G. Su, Phys. Chem. Chem. Phys., 2020, Advance Article , DOI: 10.1039/C9CP05318B

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