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Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Molecular Modeling of Surface Exchange Mechanisms in Solid Oxide Fuel Cell Cathodes
Author(s) Dane Morgan, Yipeng Cao
On-Site Speaker (Planned) Dane Morgan
Abstract Scope Solid Oxide Fuel Cell (SOFC) cathodes in use today generally use perovskite oxides to efficiently catalyze the oxygen reduction reaction, O2(gas) +2e- → 2O2- (solid). For many of the most active materials this process is strongly correlated to the surface exchange coefficient, k*, which measures how easily oxygen enters and leaves the material. In this talk we discuss our work using atomistic simulations to model the steps in the oxygen reduction reaction on ABO3 perovskite surfaces. We focus on (001) surfaces of (La,Sr)CoO3 and (La,Sr)MnO3, two widely studied SOFC cathode materials. We primarily find that the step of O adatoms finding surface vacancies is rate limiting, and find large differences between AO and BO2 surfaces in (La,Sr)CoO3 but not (La,Sr)MnO3. These results provide a foundation for interpreting experiments and guiding materials design of highly active and stable cathodes.


Ab-initio Studies of Point Defects in Alumina under Electrochemical Conditions
Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Anode for Solid-oxide Fuel Cells
Effect of Physically Determined Coordination-numbers for Modeling Molten Salt Fuels Using the Modified Quasi-chemical Model (MQM)
Ellingham Diagram to Assess Synthesis Conditions and Chemical Stability of Ceramic Membranes under Operational Conditions
Exploring Extreme Environments via In-situ Electron Microscopy
Helium Irradiation of Gd2Zr2O7 Defect-fluorite Ceramics: Interfacial Phenomena and Radiation Resistance
Improved CMAS Resistance of Environmental Barrier Coatings via Tailoring Phase and Composition of Mixed Rare Earth Silicates
Molecular Modeling of Surface Exchange Mechanisms in Solid Oxide Fuel Cell Cathodes
Nanomaterials from Geopolymer, a Low-temperature Ceramics
Pressure-induced Anomalous Phase Transition Behavior in Layered Tellurene
Stabilities and Ultrafast Dynamics of Sub-nanometer Metal Oxide Clusters
The LiF–ZrF4 System Revisited - An Updated Thermodynamic Description Using New Information Data
Thermochemical Modeling of Molten Salt Systems for Reactors and Simulations with the Molten Salt Thermodynamic Database
Thermodynamic Modelling of Vacancies in Zirconium Carbide
Thermodynamics and Elastic Properties of Cerium Doped Yttrium Aluminum Garnets

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