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

Resultado de la investigación: Contribución a una revistaArtículorevisión exhaustiva

30 Citas (Scopus)

Resumen

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.

Idioma originalInglés
Páginas (desde-hasta)740-742
Número de páginas3
PublicaciónChemistry of Materials
Volumen22
N.º3
DOI
EstadoPublicada - 9 feb 2010

Áreas temáticas de ASJC Scopus

  • Química (todo)
  • Ingeniería química (todo)
  • Química de los materiales

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