Development of Novel Electrolyte and Electrode Materials for a New Generation of Low-Temperature SOFCs Using First-Principles Atomistic Thermodynamics
EMSL Project ID
25435
Abstract
The objective of the proposed study is to gain a fundamental understanding of ion-electrode and fuel-electrode/electrolyte interactions in solid oxide fuel cells at low temperatures. First, the reaction mechanism of proton or oxygen ion diffusing in electrolytes and oxygen or hydrogen fuels reacting with electrode or triple-phase boundary will be performed by first-principles calculations. The computed results will then be employed for the kinetic study to resolve the reaction mechanism and elucidate the potential energy surface. Second, considering temperature and pressure effects in the practical SOFC operation condition, comprehensive thermodynamic diagrams of electrode and electrolyte materials can be constructed through the calculation of the free energy. Furthermore, based on the optimized electronic structures of materials, we will focus on systematically changing components or doping cations to enhance ionic conductivity of the electrolyte and scientifically finding the compatible electrodes with excellent fuel reactivity to speed up the screening of promising electrolyte/electrode composition with outstanding cell performance. The ultimate goal of the proposed study is to gain a profound scientific understanding of low-temperature SOFC materials at the molecular level. It will provide information critical to intelligent design of novel materials for a new generation of fuel cells.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-06-01
End Date
2008-12-04
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Choi Y, DS Mebane, JH Wang, and M Liu. 2009. "Continuum and Quantum-Chemical Modeling of Oxygen Reduction on the Cathode in a Solid Oxide Fuel Cell." Topics in Catalysis 46(3-4):386-401. doi:10.1007/s11244-007-9011-x