Computational Screening of Oxide Perovskites as Insertion‐Type Cathode Material

Abstract

The electrification of the transportation sector exacerbates all issues concerning the use of critical materials in state‐of‐the‐art batteries and, therefore, urges the development of new technologies based on potentially greener and more abundant materials. One research trend is the substitution of Li as shuttle ion with other elements such as Na, K, Mg, Ca, Zn, Al, that is, the so‐called post‐Li technology. Although significant progress has been achieved in this field recently, these novel battery chemistries are mostly not matured yet. In the present work, the development of new battery materials by screening the materials’ class of oxide perovskites as high‐energy insertion‐type cathode material is addressed. Based on density functional theory calculations, the specific energy, the energy density, the volume change, and the energy above hull are derived for 280 compounds and appropriate screening criteria are employed. In a second step, the diffusion barriers are determined for the most suitable materials. Eventually, MgNbO3, ZnVO3, and AlMoO3 are suggested as candidate materials for post‐Li batteries for further investigation with MgNbO3 appearing particularly promising.

Keywords

• battery cathode materials
• computational screening
• density functional theory
• energy storage
• oxide perovskites