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Meeting Materials Science & Technology 2020
Symposium Thermodynamics of Materials in Extreme Environments
Presentation Title Density Functional Theory Modeling on the Positive Effect of H2O in Hydrogen Oxidation Reaction on Perovskite Anode for Solid-oxide Fuel Cells
Author(s) Yueh-Lin Lee, Qi He, Tao Yang, Wenyuan Li, Wei Li, Liang Ma, Shanshan Hu, Yuhua Duan, Xingbo Liu, Gregory Hackett
On-Site Speaker (Planned) Yueh-Lin Lee
Abstract Scope The electrochemical performances of the perovskite Sr2Fe1.5Mo0.5O6-δ (SF1.5M) in dry and humidified H2 are investigated by DFT based thermodynamic modeling, electrical conductivity relaxation (ECR), and electrochemical impedance spectroscopy (EIS) techniques. Both the ECR and EIS measurements indicated promoted electrochemical performances of SF1.5M in humidified H2. The DFT based modeling revealed the nonstoichiometry of SF1.5 (001) BO2 slab models significantly alters the HOR energy landscape and reduces the energy of the plateau intermediate state – the step of H2O plus surface oxygen vacancy formation, which couples with increment of the oxygen chemical potential and decrement of the free electron concentration upon increasing humidity. Furthermore, comparing HOR on the dry surface and on the hydrated surface, the H2O plus surface oxygen vacancy formation energies are lower in the latter case. These factors responsible for the positive effect of humidity on the enhanced HOR activities will be discussed for the perovskite-based SOFC anode materials.


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
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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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