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Boron based layered electrode materials for metal-ion batteries


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 obtain high specific capacity. As the neighbor of carbon in the periodic table, boron is even lighter than carbon, and can also form various layered structures. Here, we systematically investigate boron-based layered compounds to explore their potential applications in electrode materials by means of the first-principles calculations. Among various types of boron compounds, MXB4 (M=Li/Na/Mg; X= Al/Ga) with 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 have pretty higher specific capacities of 754 mAhg1 and 470 mAhg1 than graphite (372 mAhg1) of the theoretical value 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 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., 2019, Accepted Manuscript

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    Boron based layered electrode materials for metal-ion batteries

    K. Hao, Q. Yan and G. Su, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C9CP05318B

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