Borophene as an anode material for Zn-ion batteries: a first-principles investigation
Borophene as an anode material for Zn-ion batteries: a first-principles investigation
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硼烯作为锌离子电池负极材料：第一性原理研究
DOI：
10.1088/2053-1591/ab1a88
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发表时间：
2019-08-01
影响因子：
2.3
通讯作者：
Zhang, Renhui
中科院分区：
文献类型：
--
作者：
Leng, Senlin;Sun, Xiaoya;Zhang, Renhui
一般来说，低的嵌入电压、低的扩散能垒和高的金属电导率是阳极材料的三个关键因素。硼氢化物是石墨烯的类似物，已被证实是钙、镁、钠和锂离子电池的理想负极材料。在这项工作中，我们采用第一性原理计算研究了锌原子嵌入到单层硼氢化物片层。我们首先确定较弱的结合位点以及相应的结合能。我们的计算表现出约0.79 eV的硼化物基板和锌离子之间的弱结合能。此外，结合能随着Zn含量的增加而降低。此外，还具有扩散势垒小、平均嵌入电压低等优点。最值得注意的是，在锌离子电池的硼氢化物片材中，存储容量高达433 mA h g − 1。我们的研究结果高度支持，硼氢化物片可以是一个有吸引力的高功率密度的锌离子电池的负极材料。
Generally, low intercalation voltage and diffusion energy barrier and high metallic conductivities are three key factors for anode materials. Borophene is analogue of graphene, which has been confirmed to be a right anode material for Ca, Mg, Na and Li ions batteries. In this work, we employ first-principles calculations to investigate the intercalation of Zn atom into the monolayer borophene sheet. We first identify the weaker binding sites as well the corresponding binding energies. Our calculations exhibit a weak binding energy of about 0.79 eV between the borophene substrate and Zn ions. Moreover, the binding energy decreases with increasing the Zn content. Besides, the advantages include small diffusion energy barriers and low average intercalation voltages are detected. Most remarkably, the storage capacity is as high as 433 mA h g−1 in the borophene sheet for Zn-ion batteries. Our results highly support that the borophene sheet can be an appealing anode material for Zn-ion batteries with high power density.