Thermodynamic and Chemical Properties of La1-xSrxCoxFe1-xO3 from First-Principles Calculations: Implications for Use as SOFC Cathodes
EMSL Project ID
25670
Abstract
The objective of the proposed research is to obtain an atomic-level understanding of heterogeneous electrocatalytic phenomena at the surface of mixed conducting solid oxide fuel cell (SOFC) cathodes. In particular, the interaction of oxygen molecules with the La1-xSrxCoyFe1-yO3-δ (LSCF) cathode surface will be quantitatively studied with first principles, electronic structure density functional theory (DFT) calculations.The calculations will address various aspects of the adsorption of oxygen molecules and the absorption of oxygen ion on the LSCF surface. Specifically, the reactivity of oxygen molecules on the surface will be investigated by comparing the adsorption energies at various sites on different surface terminations. In addition, the dynamics of molecular dissociation and ionic diffusion will be quantitatively explained by evaluating activation energy barriers for various diffusion paths. Finally, the effect of dopants (Sr and Co) on surface reactivity and dynamics will be addressed.
Project Details
Project type
Large-Scale EMSL Research
Start Date
2007-06-01
End Date
2009-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members