Abstract
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.
Highlights
Large-scale energy storage systems for the grid are extremely important for the storage and utilization of the renewable resources, such as solar and wind power.[1,2]
The high cost and insufficient resource of lithium inhibit the applications of lithium-ion batteries (LIBs) in the large-scale electrochemical energy storage.[6]
Replacing the electrode materials for Sodium-ion batteries (SIBs) with those for LIBs is impracticable, which makes seeking for eligible Na+ host materials extremely important
Summary
Large-scale energy storage systems for the grid are extremely important for the storage and utilization of the renewable resources, such as solar and wind power.[1,2] Electrochemical energy storage could satisfy the demand of different grid functions.[3]. In this work, more than 60,000 inorganic compounds in Materials Project (MP) Database[23,24] were investigated to search for sodium-based layered materials which can potentially be applied as insertion-type electrode materials for SIBs. by means of DFT computations, some important indexes of the representative materials, including the average voltage, volume change and sodium ion mobility, were examined.
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