Theoretical Investigation of Oxygen Ion Transport in Doped Perovskite and Double Perovskite Structures of SrTiO3 and Sr2Fe1.5Mo0.5O6 for Solid Oxide Fuel Cell Applications

Wednesday, November 10, 2010
Hall 1 (Salt Palace Convention Center)
Suwit Suthirakun1, Salai C. Ammal2 and Andreas Heyden1, (1)Department of Chemical Engineering, University of South Carolina, Columbia, SC, (2)Chemical Engineering, University of South Carolina, Columbia, SC

Mixed ionic-electronic conductors (MIECs) based on perovskite and double perovskite structures are promising anode materials for solid oxide fuel cells (SOFCs) due to their potentially high tolerance to carbon poisoning and sulfur impurities in the fuel stream. High oxygen ion mobility of the MIECs is of key importance for the overall performance of the SOFC. In this study, we performed density functional theory (DFT) calculations to systematically investigate the effect of doping on both the number of oxygen vacancies and the oxygen ion mobility in doped SrTiO3 perovskite and Sr2Fe1.5Mo0.5O6 double perovskite structures. Calculations were performed using both a periodic MIECs model with GGA-DFT functional PBE and periodic electrostatic embedded cluster model with hybrid DFT functional PBE0. Hybrid exchange helps producing more reliable electronic structures and oxygen ion diffusion barriers. Overall, we observe that metal doping has a significant effect on oxygen ion transport and seems to be a viable route to improve the performance of SrTiO3 and Sr2Fe1.5Mo0.5O6 materials for SOFC applications.

Extended Abstract: File Not Uploaded
See more of this Session: Poster Session of CRE Division
See more of this Group/Topical: Catalysis and Reaction Engineering Division