About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Advanced Materials for Energy Conversion and Storage 2023
|
Presentation Title |
New Family of Interstitial Oxygen Ion Conductor Discovered by High-Throughput Computational Screening |
Author(s) |
Jun Meng, MD Sariful Sheikh, Ryan Jacobs, Dane Morgan |
On-Site Speaker (Planned) |
Jun Meng |
Abstract Scope |
Oxygen-ion conducting materials are important for many applications, particularly solid-oxide fuel cells. The development of alternative electrolyte/electrode materials with good oxygen ionic conductivity at low temperatures is of great interest. We did the high-throughput screening of 33,975 oxide materials (including synthesizability, structure features, thermochemical properties, ab initio calculations, and experiments) and discovered the new structure family of interstitial oxygen diffuser La4Mn5Si4O22 (LMSO). The calculated interstitial formation energy suggested that LMSO is oxygen hyperstoichiometric (La4Mn5Si4O22+0.5) in air, and the migration barrier is 0.45-0.69 eV. Oxygen diffusivity is calculated as 1×10-5 cm2/s and the ionic conductivity is 0.1 S/cm at 800 ℃, respectively. The existence of interstitial oxygen (La4Mn4.69Si4O22+0.42) is validated by the Electron Probe Micro-analyzer (EPMA) method, and the ionic conductivity is measured as 0.11 S/cm at 800℃ in air. This work demonstrates the integrated computational and experimental development of a new class of interstitial fast oxygen ion conductors. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Energy Conversion and Storage, Other |