Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites

Maths Karlsson, Dennis Engberg, M̊rten E. Björketun, Aleksandar Matic, Göran Wahnström, Per G. Sundell, Pedro Berastegui, Istaq Ahmede, Peter Falus, Bela Farago, Lars Börjcsson, Sten Eriksson

Research output: Contribution to journalArticlepeer-review

30 Citations (Scopus)

Abstract

The applicability and potential of neutron spin-echo (NSE) to study proton dynamics in proton-conducting ceramics was studied. The experiment was performed on hydrated BaZr0,90Y0.10O2.95 (10Y:BZO), a cubic perovskite with a relatively high proton conductivity. The NSE experiment was performed at the IN15 spectrometer at Institut Laue-Langevin (ILL) in Grenoble, France. The relaxation rate for two Q-values for the temperature 563 K was determined. The first-principles calculations were carried out within the framework of density functional theory (DFT). The calculated diffusion harriers far from Y-dopants are found to he 0.20 and 0.18 eV for the proton transfer and hydroxyl rotation motion, respectively. The binding energy to a Y-dopant is 0.16 eV, and the influence of the Y-dopant on the energetics for the proton is quite extended in space, including both the first and the second coordination shells.

Original languageEnglish
Pages (from-to)740-742
Number of pages3
JournalChemistry of Materials
Volume22
Issue number3
DOIs
Publication statusPublished - 9 Feb 2010

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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