Material Discovery and Design Principles of Perovskite Oxides for Reversible Solid Oxide Cells (R-SOC)

Conference · Sun Oct 06 04:00:00 EDT 2024

DOI:https://doi.org/10.2172/2462800· OSTI ID:2462800

Liu, Jian ^[1]; Jacobs, Ryan ^[2]; Guan, Bo ^[3]; Picard, Yoosuf ^[3]; Yang, Tao ^[3]; Pineault, Richard ^[1]; Hackett, Gregory ^[1]; Abernathy, Harry ^[1]; Morgan, Dane ^[2]

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1. NETL
2. University of Wisconsin-Madison
3. NETL Site Support Contractor, National Energy Technology Laboratory

Reversible solid oxide cells (R-SOCs) are highly efficient devices for energy conversion and storage, capable of operating for both hydrogen utilization and production. In fuel cell mode, an R-SOC consumes hydrogen or natural gas to generate electricity, while in electrolysis mode, it produces hydrogen from steam. The discover of new materials with rapid oxygen surface exchange kinetics and enduring stability is crucial for the economically viable commercialization of R-SOCs. To facilitate this pursuit, we conducted extensive Density Functional Theory (DFT) calculations and developed Machine Learning (ML) models to predict critical catalytic properties essential for R-SOCs, such as oxygen surface exchange/diffusivity, and area-specific resistance (ASR). BaCoxFeyZrzO3-d(BFCZ)(x+y+z=1) emerged as a promising family of electrode materials with high activity and stability, validated through systematic experimental study. Moreover, a robust numerical multiphysics model was developed to optimize materials and microstructure parameters, providing the ability to predict the performance of functional R-SOCs.

• Research Organization: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: USDOE Office of Fossil Energy and Carbon Management (FECM)
• OSTI ID: 2462800
• Country of Publication: United States
• Language: English