An Analytical Tool to Evaluate Defect Thermodynamics of (La,Ba)Fe1-xMxO3-δ Perovskites for Solid-Oxide Cell Applications

Conference · Tue Oct 08 04:00:00 EDT 2024

DOI:https://doi.org/10.2172/2462806· OSTI ID:2462806

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

---

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

A modeling tool of the defect thermodynamics of (La,Ba)Fe1-xMxO3-δ perovskites which includes energetic information about oxygen vacancy formation, hydration, hydride formation, and charge disproportionation reactions has been developed1. This tool incorporates defect energies and entropies expressed as sixth order polynomial functions to allow refinements of the defect reaction equilibrium constants in the thermodynamic analysis. Calculation of (La,Ba)Fe1-xMxO3-δ Brouwer diagrams as a function of pO2/pH2O and pH2/H2O in a range of temperatures of interest is facilitated by this modeling tool. The results obtained can provide direct guidance how the electronic and ionic defect concentrations of the triple conducting perovskite materials can be used to optimize performance of solid oxide cells for energy applications. The impact of magnetic and electronic structures of the perovskites on the defect reaction energies and entropies as obtained from density function theory modeling and the role played by hydride defect species will also be discussed.

• 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); USDOE Office of Fossil Energy and Carbon Management (FECM), Office of Carbon Management (FE-20)
• OSTI ID: 2462806
• Country of Publication: United States
• Language: English