Computational Study of Oxygen Reduction on SOFC Cathode Surfaces
EMSL Project ID
16994a
Abstract
This project is to examine the detailed reaction mechanisms of oxygen reduction process in the cathode of solid oxide fuel cells (SOFCs) employed with first-principle calculations of gas-surface interactions. Adsorption, desorption and dissociation occurring on cathode surfaces and triple phase boundary (TPB) of oxygen molecules and migration on the electrode surface or diffusion through the electrode bulk of the dissociated oxygen ions will be extensively studied and resolved by density functional theory (DFT) with projector-augmented wave method (PAW). The computed results, which present the each reaction step in the microscopic view, can be used to confirm and understand the experimental observations, which present the consequence by summed all the effects in reaction steps. Therefore, this proposed technique will resolve the detailed oxygen reduction process at the molecular level, which has not been done previously, or can not be determined through experimental tools. The outcome can be utilized to construct potential energy surfaces (PES) for mechanism study, interpret spectroscopic measurements experimentally and provide profound scientific understanding vital to a new generation of the cathode materials in SOFC.
Project Details
Project type
Exploratory Research
Start Date
2006-02-14
End Date
2007-06-26
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
Choi Y, ME Lynch, MC Lin, and M Liu. 2009. "Prediction of O2 Dissociation Kinetics on LaMnO3-Based Cathode Materials for Solid Oxide Fuel Cells." Journal of Physical Chemistry C 113(17):7290–7297. doi:10.1021/jp811021p
J. H. Wang, M. Liu, "Mechanism of Oxygen Reduction on a Ag/CeO2 Based SOFC Cathode," Strategic Energy Initiative (SEI) Energy Research Exposition, Atlanta, GA, February 28th, 2006
J. H. Wang, Y. M. Choi, M. Liu, "Quantum chemical calculations of surfaces and interfaces in solid oxide fuel cells," In Quantum Chemical Calculations of Surfaces and Interfaces of Materials (Editors: V. A. Basiuk and P. Ugliengo), American Scientific Publishers, submitted.
Wang JH, Y Choi, and M Liu. 2010. "Quantum Chemical Calculations of Surface and Interfacial Reactions in Solid Oxide Fuel Cells." Chapter 14 in Quantum Chemical Calculations of Surfaces and Interfaces of Materials, ed. Vladimir A. Basiuk and Piero Ugliengo, p. 289–304.
Y. M. Choi, D. S. Mebane, J. H. Wang, M. Liu, "Continuum and Quantum-Chemical Modeling of Oxygen Reduction on the Cathode in a Solid Oxide Fuel Cell," Topics in Catalysis (Invited), accepted.