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First-principles study on structural and electronic properties of Prussian blue cathode material for sodium-ion battery
Molecular Crystals and Liquid Crystals ( IF 0.7 ) Pub Date : 2020-05-02
N. A. M. Nasir, F. W. Badrudin, A. Idrus, F. N. Sazman, M. F. M. Taib, M. Z. A. Yahya

Prussian blue, Fe[Fe(CN)6] currently attracts a huge attention as a promising material in the application of large-scale energy storage because of its cost-effective and environmental friendly material. Besides, open framework structure and stability are the main causes for PB performance. In this study, effects of sodium cation insertion/deinsertion toward the structural and electronic properties were analyzed. The use of Hubbard U method successfully delivered a good approximation on electronic properties of the transition-metal ions in PB. The calculated band gap of 1.84 eV was in good agreement with theoretical and experimental results. Upon the insertion of the sodium cation, volume of the cathode material expanded between 2% and 4% showing that this cathode material has good cycle retention. From partial density of states, Fe 3d dominated the conduction and valence band. Furthermore, the redox reaction mechanism of Prussian blue can also be depicted. The voltage obtained from energy calculation for the first and second insertion of cation was 3.32 and 3.42 V, respectively.



中文翻译:

钠离子电池用普鲁士蓝正极材料的结构和电子性能的第一性原理研究

普鲁士蓝Fe [Fe(CN)6作为一种有前途的材料,由于其具有成本效益和环保的材料,目前作为一种有前途的材料引起了巨大的关注。此外,开放的框架结构和稳定性是PB性能的主要原因。在这项研究中,分析了钠阳离子插入/插入对结构和电子性能的影响。使用Hubbard U方法成功地获得了PB中过渡金属离子的电子性质的良好近似值。计算出的1.84 eV的带隙与理论和实验结果吻合良好。插入钠阳离子后,阴极材料的体积膨胀了2%至4%,表明该阴极材料具有良好的循环保持性。从状态的部分密度,Fe 3d主导了导带和价带。此外,还可以描述普鲁士蓝的氧化还原反应机理。通过能量计算获得的用于第一次和第二次插入阳离子的电压分别为3.32 V和3.42V。

更新日期:2020-05-02
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