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

Published online by Cambridge University Press:  16 August 2013

Andrew M. Ritzmann ,
Ana B. Muñoz-García ,
Michele Pavone ,
John A. Keith  and
Emily A. Carter
Andrew M. Ritzmann
Affiliation:
Department of Chemical and Biological Engineering, Princeton University, Princeton, New Jersey 08544
Ana B. Muñoz-García
Affiliation:
Department of Chemical Sciences, University of Naples Federico II, Naples 80126, Italy
Michele Pavone
Affiliation:
Department of Chemical Sciences, University of Naples Federico II, Naples 80126, Italy
John A. Keith
Affiliation:
Department of Mechanical and Aerospace Engineering, Princeton University, Princeton, New Jersey 08544
Emily A. Carter*
Affiliation:
Department of Mechanical and Aerospace Engineering, Program in Applied and Computational Mathematics, and Andlinger Center for Energy and Environment, Princeton University, Princeton, New Jersey 08544
*
Address all correspondence to Emily A. Carter at [email protected]
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Abstract

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.

Type
Research Letters
Information
MRS Communications , Volume 3 , Issue 3 , September 2013 , pp. 161 - 166
Copyright
Copyright © Materials Research Society 2013 

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