Defect Thermodynamics and Transport Properties of Perovskite and Fluorite Materials for Solid-Oxide and Proton Conducting Oxide Cells Evaluated Based on Density Functional Theory Modeling

Conference · Tue Apr 23 04:00:00 EDT 2024

OSTI ID:2342133

Lee, Yueh-Lin ^[1]; Duan, Yuhua ^[2]; Sorescu, Dan ^[2]; Saidi, Wissam ^[2]; Morgan, Dane ^[3]; Epting, William ^[2]; Kalapos, Thomas ^[1]; Hackett, Gregory ^[2]; Abernathy, Harry ^[2]

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

Density functional theory based defect thermodynamic modeling was performed to determine the effect of humidity and H2/O2 gas pressure on various defect chemistry and transport properties of perovskite and fluorite oxides for solid-oxide and proton-conducting-oxide cell applications, with inclusion of the electronic-conducting oxides (as electrodes) and insulating oxides (as electrolytes). Automatic defect generation workflow and first-principles charged defect analysis were implemented on NETL Joule supercomputer for modeling defect equilibria and transport properties of insulating oxides as electrolytes in SOCs and proton-conducting ceramic cells. A GNU Octave defect model subroutines were developed to facilitate defect modeling of electronic conducting oxides in a wide range of operating conditions guided by modeling and experiments. The model includes the hydride defect formation reaction under reducing conditions and allows to incorporate nonstoichiometry effects on the defect thermodynamic parameters. The developed model serves as a platform to facilitate fundamental understanding of the defect thermodynamics in SOC oxide materials and can be used as a novel tool in computational materials screening for SOC and other energy applications.

• Research Organization: National Energy Technology Laboratory (NETL), Pittsburgh, PA, Morgantown, WV, and Albany, OR (United States)
• Sponsoring Organization: FE - USDOE Office of Fossil Energy and Carbon Management (FECM)
• OSTI ID: 2342133
• Country of Publication: United States
• Language: English