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Lookup NU author(s): Dr James DawsonORCiD
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Using well-established atomistic techniques, we investigate the defect chemistry, structural effects, and energetics of proton incorporation at the £5(310)/[001] and £5(210)/[001] symmetrical tilt grain boundaries of yttria-stabilized zirconia. Building upon past work, we consistently show a dramatic decrease (∼4-5 eV) in the proton incorporation and hydration energies in and around the grain boundary structures compared to values obtained for the bulk material and undoped ZrO2 grain boundaries. This decrease is prevalent in both Y segregated grain boundaries and grain boundaries where the distribution of Y is completely random. The results presented here strongly support the argument that proton conduction in this system is primarily interfacially driven, as reported by numerous experimental studies. Redox properties are also presented for grain boundaries structures both with and without defect segregation. The methodology and results presented here can also be applied to a wide range of proton conductors and will prove essential in any future assessment of the effects of grain boundaries on the defect chemistry of protons in these systems. © 2014 American Chemical Society.
Author(s): Dawson JA, Tanaka I
Publication type: Article
Publication status: Published
Journal: Langmuir
Year: 2014
Volume: 30
Issue: 34
Pages: 10456-10464
Print publication date: 02/09/2014
Online publication date: 19/08/2019
Acceptance date: 06/08/2014
ISSN (print): 0743-7463
ISSN (electronic): 1520-5827
Publisher: American Chemical Society
URL: https://doi.org/10.1021/la501860k
DOI: 10.1021/la501860k
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