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: Article

28 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 originalEnglish
Páginas (desde-hasta)740-742
Número de páginas3
PublicaciónChemistry of Materials
Volumen22
N.º3
DOI
EstadoPublished - 9 feb 2010

Huella dactilar

Protons
Neutrons
Doping (additives)
Proton transfer
Proton conductivity
Binding energy
Hydroxyl Radical
Perovskite
Density functional theory
Spectrometers
Experiments
Temperature
perovskite

ASJC Scopus subject areas

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

Citar esto

Karlsson, M., Engberg, D., Björketun, M. E., Matic, A., Wahnström, G., Sundell, P. G., ... Eriksson, S. (2010). Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites. Chemistry of Materials, 22(3), 740-742. https://doi.org/10.1021/cm901624v
Karlsson, Maths ; Engberg, Dennis ; Björketun, M̊rten E. ; Matic, Aleksandar ; Wahnström, Göran ; Sundell, Per G. ; Berastegui, Pedro ; Ahmede, Istaq ; Falus, Peter ; Farago, Bela ; Börjcsson, Lars ; Eriksson, Sten. / Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites. En: Chemistry of Materials. 2010 ; Vol. 22, N.º 3. pp. 740-742.
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title = "Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites",
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.",
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Karlsson, M, Engberg, D, Björketun, ME, Matic, A, Wahnström, G, Sundell, PG, Berastegui, P, Ahmede, I, Falus, P, Farago, B, Börjcsson, L & Eriksson, S 2010, 'Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites', Chemistry of Materials, vol. 22, n.º 3, pp. 740-742. https://doi.org/10.1021/cm901624v

Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites. / Karlsson, Maths; Engberg, Dennis; Björketun, M̊rten E.; Matic, Aleksandar; Wahnström, Göran; Sundell, Per G.; Berastegui, Pedro; Ahmede, Istaq; Falus, Peter; Farago, Bela; Börjcsson, Lars; Eriksson, Sten.

En: Chemistry of Materials, Vol. 22, N.º 3, 09.02.2010, p. 740-742.

Resultado de la investigación: Article

TY - JOUR

T1 - Using neutron spin-echo to investigate proton dynamics in proton-conducting perovskites

AU - Karlsson, Maths

AU - Engberg, Dennis

AU - Björketun, M̊rten E.

AU - Matic, Aleksandar

AU - Wahnström, Göran

AU - Sundell, Per G.

AU - Berastegui, Pedro

AU - Ahmede, Istaq

AU - Falus, Peter

AU - Farago, Bela

AU - Börjcsson, Lars

AU - Eriksson, Sten

PY - 2010/2/9

Y1 - 2010/2/9

N2 - 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.

AB - 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.

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