Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xK xFeO3

Andrew M. Ritzmann; Johannes M. Dieterich; Emily A. Carter

doi:10.1557/mrc.2016.23

Density functional theory investigation of the electronic structure and defect chemistry of Sr_1-xK xFeO₃

Andrew M. Ritzmann
, Johannes M. Dieterich
, Emily A. Carter

Princeton University

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion-electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-xK xFeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

Original language	American English
Pages (from-to)	145-150
Number of pages	6
Journal	MRS Communications
Volume	6
Issue number	3
DOIs	https://doi.org/10.1557/mrc.2016.23
State	Published - Sep 1 2016

ASJC Scopus subject areas

General Materials Science

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title = "Density functional theory investigation of the electronic structure and defect chemistry of Sr1-xK xFeO3",

abstract = "Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion-electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-xK xFeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by \textasciitilde{}0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.",

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AU - Ritzmann, Andrew M.

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AU - Carter, Emily A.

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N2 - Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion-electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-xK xFeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

AB - Solid oxide fuel cells (SOFCs) efficiently generate electricity, but high operating temperatures (T op > 800 °C) limit their utility. Reducing T op requires mixed ion-electron conducting (MIEC) cathode materials. Density functional theory is used here to investigate the role of potassium substitutions in the MIEC material Sr1-xK xFeO3 (SKFO). We predict that such substitutions are endothermic. SrFeO3 and SKFO have nearly identical metallic electronic structures. Oxygen vacancy formation energies decrease by ~0.2 eV when x K increases from 0 to 0.0625. SKFO is a promising SOFC MIEC cathode material; however, further experimental investigations must assess its long-term stability at the desired operating temperatures.

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Density functional theory investigation of the electronic structure and defect chemistry of Sr_1-xK xFeO₃

Abstract

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