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.

由于锂的高成本和资源不足，钠离子电池已被广泛研究用于大规模应用。通常，插入型材料比合金型和转化型材料具有更好的循环稳定性。因此，在这项工作中，我们提出了一种基于材料项目数据库筛选钠基层状材料作为钠离子电池潜在候选插入型材料的简便有效的方法。所获得的Na基层状材料包含38种空间群，这表明我们的筛选方法的可信度不会受到该空间群的影响。然后，通过密度泛函理论计算，进一步研究了代表性材料的一些重要指标，包括平均电压，体积变化和钠离子迁移率。一些具有极小的体积变化和Na扩散势垒的材料是钠离子电池的有前途的候选材料。我们相信，我们的分类算法还可用于搜索其他基于碱金属和多价离子的分层材料，以加速电池材料的开发。