Publication date: 10th April 2024
Oxide ion conductors (OICs) currently excel at temperatures exceeding 700 °C. However, this high temperature range presents limitations in material options and energy requirements for ion mobility initiation. To integrate OICs into modern energy storage technologies, it is crucial to identify materials enabling oxygen mobilization at lower temperatures while maintaining thermodynamic stability. This entails reducing the energy needed for the diffusion process and expanding the range of compatible materials.
In this study, we leverage autonomous workflows and Density Functional Theory (DFT) calculations to screen 5,400 A7B4B’O20 hexagonal perovskites. These materials exhibit quasi-2D interstitial oxygen diffusion at the interface. Our computational screening aims to identify systems with energy barriers below 1.0 eV, utilizing the Nudged Elastic Band (NEB) approach.
The culmination of our efforts yielded a promising selection of 37 candidate structures, each meticulously scrutinized and deliberated upon. This research marks a significant step towards overcoming conventional temperature constraints in oxide ion conductor technology, offering potential breakthroughs in energy storage.
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