TY - GEN
T1 - First-principles study of defect migration in RE-doped ceria (RE = Pr, Gd)
AU - Dholabhai, Pratik
AU - Adams, James
AU - Crozier, Peter
AU - Sharma, Renu
N1 - Funding Information:
This work is supported by the Department of Energy under the Grant No. DE-PS02-06ER06-17. The authors gratefully acknowledge the Fulton High Performance Computing Initiative (HPCI) at the Arizona State University for the computational resources. P.P.D wishes to thank Shahriar Anwar for stimulating discussions.
PY - 2011
Y1 - 2011
N2 - Oxygen vacancy formation and migration in ceria is central to its performance as an ionic conductor. Ceria doped with suitable aliovalent dopants has enhanced oxygen ion conductivity - higher than that of yttria stabilized zirconia (YSZ), the most widely used electrolyte material in solid oxide fuel cells (SOFC). To gain insight into atomic defect migration in this class of promising electrolyte materials, we have performed total energy calculations within the framework of density functional theory (DFT+U) to study oxygen vacancy migration in ceria, Pr-doped ceria (PDC) and Gd-doped ceria (GDC). We report activation energies for various oxygen vacancy migration pathways in PDC and GDC. Results pertaining to the preferred oxygen vacancy formation sites and migration pathways in these materials will be discussed in detail. Overall, the presence of Pr and Gd ions significantly affects oxygen vacancy formation and migration, in a complex manner requiring the investigation of many different migration events. We propose a relationship that explains the role of additional dopants in lowering the activation energy for vacancy migration in PDC and GDC.
AB - Oxygen vacancy formation and migration in ceria is central to its performance as an ionic conductor. Ceria doped with suitable aliovalent dopants has enhanced oxygen ion conductivity - higher than that of yttria stabilized zirconia (YSZ), the most widely used electrolyte material in solid oxide fuel cells (SOFC). To gain insight into atomic defect migration in this class of promising electrolyte materials, we have performed total energy calculations within the framework of density functional theory (DFT+U) to study oxygen vacancy migration in ceria, Pr-doped ceria (PDC) and Gd-doped ceria (GDC). We report activation energies for various oxygen vacancy migration pathways in PDC and GDC. Results pertaining to the preferred oxygen vacancy formation sites and migration pathways in these materials will be discussed in detail. Overall, the presence of Pr and Gd ions significantly affects oxygen vacancy formation and migration, in a complex manner requiring the investigation of many different migration events. We propose a relationship that explains the role of additional dopants in lowering the activation energy for vacancy migration in PDC and GDC.
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U2 - 10.1557/opl.2011.158
DO - 10.1557/opl.2011.158
M3 - Conference contribution
AN - SCOPUS:84860193501
SN - 9781618395177
T3 - Materials Research Society Symposium Proceedings
SP - 25
EP - 30
BT - Next-Generation Fuel Cells - New Materials and Concepts
T2 - 2010 MRS Fall Meeting
Y2 - 29 November 2010 through 3 December 2010
ER -