An effective method to screen sodium-based layered materials for sodium ion batteries

作者：Zhang, Xu; Zhang, Zihe; Yao, Sai; Chen, An; Zhao, Xudong; Zhou, Zhen^*

来源：npj Computational Materials, 2018, 4(1): 13.

DOI：10.1038/s41524-018-0070-2

• CATHODE MATERIALS
• ELECTRONIC-PROPERTIES
• ANODE MATERIALS
• ENERGY-STORAGE
• LI
• LITHIUM
• CHALLENGES
• DIFFUSION
• NA2TI3O7
• VOLTAGE

Due to the high cost and insufficient resource of lithium, sodium-ion batteries are widely investigated for large-scale applications. Typically, insertion-type materials possess better cyclic stability than alloy-type and conversion-type ones. Therefore, in this work, we proposed a facile and effective method to screen sodium-based layered materials based on Materials Project database as potential candidate insertion-type materials for sodium ion batteries. The obtained Na-based layered materials contains 38 kinds of space group, which reveals that the credibility of our screening approach would not be affected by the space group. Then, some important indexes of the representative materials, including the average voltage, volume change and sodium ion mobility, were further studied by means of density functional theory computations. Some materials with extremely low volume changes and Na diffusion barriers are promising candidates for sodium ion batteries. We believe that our classification algorithm could also be used to search for other alkali and multivalent ion-based layered materials, to accelerate the development of battery materials.

• 出版日期2018-3-20
• 单位南开大学