Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material

21 September 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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 i.e. the so-called post Li technology. Although signficant progress has been achieved in this field recently, these novel battery chemistry have mostly not matured yet. In the present work we contribute to the development of new battery materials by screening the materials' class of oxide perovskites as high-energy insertion-type cathode material. Based on density functional theory calculations, the specific energy, the energy density, the volume change, and the energy above hull were derived for 280 compounds and appropriate screening criteria were employed. In a second step, the diffusion barriers were determined for the most suitable materials. Eventually, we suggest MgNbO3, ZnVO3, and AlMoO3 as candidate materials for further investigation with MgNbO3 appearing particularly promising.


computational screening
energy storage
oxide perovskites
density functional theory
cathode materials

Supplementary materials

Supporting Information - Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material
Data availability, NEB Images of MgNbO3, diffusion barriers


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