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Ab initio evaluation of oxygen diffusivity in LaFeO3: the role of lanthanum vacancies

  • Andrew M. Ritzmann (a1), Ana B. Muñoz-García (a2), Michele Pavone (a2), John A. Keith (a3) and Emily A. Carter (a4)
  • DOI:
  • Published online: 16 August 2013

Solid oxide fuel cells (SOFCs) are attractive for clean and efficient electricity generation, but high operating temperatures (Top > 800 °C) limit their widespread usage. Oxygen ion conducting cathode materials (mixed ion-electron conductors, MIECs), such as La1−xSrxCo1−yFeyO3 (LSCF), enable lower Top by reducing cathode polarization losses. Understanding how composition affects oxygen diffusion in LaFeO3 is vitally important for designing high-performance LSCF cathodes. To do this, we employ first-principles density functional theory plus U (DFT+U) calculations to show how lanthanum vacancies in LaFeO3 dramatically change the oxygen diffusion coefficient. Our ab initio results show that A-site substoichiometry is a viable route to increased oxygen diffusion and higher SOFC performance.

Corresponding author
Address all correspondence to Emily A. Carter at
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MRS Communications
  • ISSN: 2159-6859
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