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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)...

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.

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Address all correspondence to Emily A. Carter at
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MRS Communications
  • ISSN: 2159-6859
  • EISSN: 2159-6867
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