Boron based layered electrode materials for metal-ion batteries

文献情報

出版日 2019-12-02

DOI 10.1039/C9CP05318B

インパクトファクター 3.676

著者

Qing-Bo Yan

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.