Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3 by data-mining molecular dynamics and density functional theory
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Title
Unraveling the effect of La A-site substitution on oxygen ion diffusion and oxygen catalysis in perovskite BaFeO3 by data-mining molecular dynamics and density functional theory
Authors
Keywords
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Journal
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Volume 17, Issue 37, Pages 24011-24019
Publisher
Royal Society of Chemistry (RSC)
Online
2015-08-13
DOI
10.1039/c5cp03973h
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