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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 42: Battery Materials (joint session KFM/CPP)

CPP 42.4: Vortrag

Donnerstag, 30. März 2023, 10:00–10:20, POT 51

Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material — •Johannes Döhn¹ and Axel Groß^1,2 — ¹Institute of Theoretical Chemistry, Ulm University, Germany — ²Helmholtz Institute Ulm, Germany

The intermittency of wind and solar power - the solely sustainable energy sources which are considered to be abundantly available - leaves only one consequence: For the transition towards renewable energy systems, efficient and reliable storage technologies are needed. Batteries are one of the most widely used storage devices but current technology based on the transfer of Li-ions faces several challenges including their dependence on critical materials with respect to both, scarcity and toxicity.

In our contribution we will discuss atomic-scale investigations of potential future battery materials carried out using density functional theory (DFT). We employed a high-throughput approach in order to screen the well known material class of oxide perovskites as insertion-type cathode materials and we derived several crucial battery properties including voltage and theoretical energy density for in total 280 compounds. For those candidate materials with promising properties, we evaluated additional features such as the voltage profile and diffusion barriers for ionic transport.

Such in silico investigations significantly narrow down the potential materials space for experimental coworkers and thereby contribute to finding green, cheap and reliable devices for energy storage.