A high‐throughput computational framework to identify novel multinary perovskite redox mediators is presented, and this framework is applied to discover the Gd‐containing perovskite oxide compositions Gd2BB′O6,GdA′B2O6, and GdA′BB′O6that split water. The computational scheme uses a sequence of empirical approaches to evaluate the stabilities, electronic properties, and oxygen vacancy thermodynamics of these materials, including contributions to the enthalpies and entropies of reduction, Δ
The structural and compositional flexibility of perovskite oxides and their complex yet tunable redox properties offer unique optimization opportunities for thermochemical energy storage (TCES). To improve the relatively inefficient and empirical‐based approaches, a high‐throughput combinatorial approach for accelerated development and optimization of perovskite oxides for TCES is reported here. Specifically, thermodynamic‐based screening criteria are applied to the high‐throughput density functional theory (DFT) simulation results of over 2000 A/B‐site doped SrFeO3−
- NSF-PAR ID:
- 10402876
- Publisher / Repository:
- Wiley Blackwell (John Wiley & Sons)
- Date Published:
- Journal Name:
- Advanced Energy Materials
- Volume:
- 13
- Issue:
- 18
- ISSN:
- 1614-6832
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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