Mechanistic insight into oxygen vacancy migration in SrFeO3−δ from DFT+U simulations-Reference-Cited by-同舟云学术

Mechanistic insight into oxygen vacancy migration in SrFeO3−δ from DFT+U simulations

Published:2021 Issue:34 Volume:23 Page:18628-18639
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Alaydrus Musa¹^ORCID,Hamada Ikutaro¹²^ORCID,Morikawa Yoshitada¹²³^ORCID

Affiliation:

1. Department of Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita, Osaka 565-0871, Japan

2. Research Center for Precision Engineering, Graduate School of Engineering, Osaka University, 2-1 Yamada-Oka, Suita 565-0871, Osaka 565-0871, Japan

3. Elements Strategy Initiative for Catalysis and Batteries, Kyoto University, Goryo-Ohara, Nishikyo-ku, Kyoto 615-8245, Japan

Abstract

DFT+U was utilized to address the relationship between oxygen ion diffusion and the local geometric and magnetic structures in various polymorphic SrFeO3–δ structures at different oxygen vacancy concentrations.

Funder

Ministry of Education, Culture, Sports, Science and Technology

Japan Society for the Promotion of Science

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02452C

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1. A high-performance cathode for the next generation of solid-oxide fuel cells

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