Hexagonal boron cluster as an anode material for divalent-ion (Ca2+) storage: A theoretical study

S. M. Hasan, Milon, Md. Rakib Hossain, Md. Kamal Hossain, F. Ahmed, Md. Abul Hossain
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Abstract

There has been always a persistent search for creating cheaper and efficient energy storage devices. After its discovery Li+ ion storage device has become the most preferred choice due to its high energy density. However, an ion storage device that can use Ca2+ ions instead of Li+ ions, will be much cheaper owing to the higher abundance of calcium. Realizing the need for developing novel ion storage devices, present study aims to investigate hexagonal boron (B6) cluster's ability to store divalent Ca2+ ions. The calculated values of adsorption energies show that Ca2+ ions are well adsorbed in B6 cluster and it reaches the maximum storage capacity when two ions are adsorbed into it with bi-pyramidal shape. We have used density functional theory (DFT) for our investigations. Both CaB6 and Ca2B6 have high specific capacities, with theoretical values 826 mAh/g and 1653 mAh/g respectively. Open circuit voltages (OCV) of the CaB6 and Ca2B6 are found to be 3.755 V and 2.993 V respectively.
六方硼簇作为二价离子(Ca2+)存储负极材料的理论研究
人们一直在寻找创造更便宜、更高效的能源存储设备。Li+离子存储装置被发现后,由于其高能量密度而成为人们的首选。然而,一种可以使用Ca2+离子而不是Li+离子的离子存储装置,由于钙的丰度更高,将会便宜得多。考虑到开发新型离子存储器件的需要,本研究旨在研究六方硼(B6)簇存储二价Ca2+离子的能力。吸附能计算值表明,Ca2+离子在B6簇中吸附良好,当两个离子以双锥体形状吸附在B6簇中时,其存储容量达到最大。我们使用密度泛函理论(DFT)进行研究。CaB6和Ca2B6均具有较高的比容量,理论值分别为826 mAh/g和1653 mAh/g。CaB6和Ca2B6的开路电压(OCV)分别为3.755 V和2.993 V。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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