Vibrational properties of protons in hydrated BaInxZr1-xO3-x2

Maths Karlsson, Mårten E. Björketun, Per G. Sundell, Aleksandar Matic, Göran Wahnström, Dennis Engberg, Lars Börjesson, Istaq Ahmed, Sten Eriksson, Pedro Berastegui

Resultado de la investigación: Article

65 Citas (Scopus)

Resumen

We investigate the local proton dynamics in the proton conducting hydrated perovskite system BaInxZr1-xO3-x2 x=0.25-0.75) using infrared spectroscopy and first-principles calculations. We show that oxygen vacancies and dopant atoms in the vicinity of the proton tilt the proton toward a neighboring oxygen creating strongly hydrogen-bonded configurations. This is manifested as a strong redshift of the O-H stretch band in the infrared absorption spectrum. We also find considerable fluctuations of the nearest and next-nearest oxygen-proton distances with time, resulting in additional spectral broadening. By comparing the frequencies of computed O-H stretch modes we can relate specific local configurations to different parts of the broad O-H stretch band. Even though hydrogen-bonded configurations favor proton transfer they hinder the long-range migration by decreasing the reorientational rate. Thus, in order to optimize the proton mobility it is important to avoid extreme configurations caused by either oxygen vacancies or dopant atoms in the perovskite structure.

Idioma originalEnglish
Número de artículo094303
PublicaciónPhysical Review B - Condensed Matter and Materials Physics
Volumen72
N.º9
DOI
EstadoPublished - 1 sep 2005

Huella dactilar

Protons
protons
Oxygen vacancies
Perovskite
Hydrogen
oxygen
configurations
Doping (additives)
Oxygen
Atoms
Proton transfer
Infrared absorption
hydrogen
Absorption spectra
Infrared spectroscopy
infrared absorption
atoms
infrared spectra
infrared spectroscopy
absorption spectra

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Citar esto

Karlsson, M., Björketun, M. E., Sundell, P. G., Matic, A., Wahnström, G., Engberg, D., ... Berastegui, P. (2005). Vibrational properties of protons in hydrated BaInxZr1-xO3-x2. Physical Review B - Condensed Matter and Materials Physics, 72(9), [094303]. https://doi.org/10.1103/PhysRevB.72.094303
Karlsson, Maths ; Björketun, Mårten E. ; Sundell, Per G. ; Matic, Aleksandar ; Wahnström, Göran ; Engberg, Dennis ; Börjesson, Lars ; Ahmed, Istaq ; Eriksson, Sten ; Berastegui, Pedro. / Vibrational properties of protons in hydrated BaInxZr1-xO3-x2. En: Physical Review B - Condensed Matter and Materials Physics. 2005 ; Vol. 72, N.º 9.
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abstract = "We investigate the local proton dynamics in the proton conducting hydrated perovskite system BaInxZr1-xO3-x2 x=0.25-0.75) using infrared spectroscopy and first-principles calculations. We show that oxygen vacancies and dopant atoms in the vicinity of the proton tilt the proton toward a neighboring oxygen creating strongly hydrogen-bonded configurations. This is manifested as a strong redshift of the O-H stretch band in the infrared absorption spectrum. We also find considerable fluctuations of the nearest and next-nearest oxygen-proton distances with time, resulting in additional spectral broadening. By comparing the frequencies of computed O-H stretch modes we can relate specific local configurations to different parts of the broad O-H stretch band. Even though hydrogen-bonded configurations favor proton transfer they hinder the long-range migration by decreasing the reorientational rate. Thus, in order to optimize the proton mobility it is important to avoid extreme configurations caused by either oxygen vacancies or dopant atoms in the perovskite structure.",
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Karlsson, M, Björketun, ME, Sundell, PG, Matic, A, Wahnström, G, Engberg, D, Börjesson, L, Ahmed, I, Eriksson, S & Berastegui, P 2005, 'Vibrational properties of protons in hydrated BaInxZr1-xO3-x2', Physical Review B - Condensed Matter and Materials Physics, vol. 72, n.º 9, 094303. https://doi.org/10.1103/PhysRevB.72.094303

Vibrational properties of protons in hydrated BaInxZr1-xO3-x2. / Karlsson, Maths; Björketun, Mårten E.; Sundell, Per G.; Matic, Aleksandar; Wahnström, Göran; Engberg, Dennis; Börjesson, Lars; Ahmed, Istaq; Eriksson, Sten; Berastegui, Pedro.

En: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, N.º 9, 094303, 01.09.2005.

Resultado de la investigación: Article

TY - JOUR

T1 - Vibrational properties of protons in hydrated BaInxZr1-xO3-x2

AU - Karlsson, Maths

AU - Björketun, Mårten E.

AU - Sundell, Per G.

AU - Matic, Aleksandar

AU - Wahnström, Göran

AU - Engberg, Dennis

AU - Börjesson, Lars

AU - Ahmed, Istaq

AU - Eriksson, Sten

AU - Berastegui, Pedro

PY - 2005/9/1

Y1 - 2005/9/1

N2 - We investigate the local proton dynamics in the proton conducting hydrated perovskite system BaInxZr1-xO3-x2 x=0.25-0.75) using infrared spectroscopy and first-principles calculations. We show that oxygen vacancies and dopant atoms in the vicinity of the proton tilt the proton toward a neighboring oxygen creating strongly hydrogen-bonded configurations. This is manifested as a strong redshift of the O-H stretch band in the infrared absorption spectrum. We also find considerable fluctuations of the nearest and next-nearest oxygen-proton distances with time, resulting in additional spectral broadening. By comparing the frequencies of computed O-H stretch modes we can relate specific local configurations to different parts of the broad O-H stretch band. Even though hydrogen-bonded configurations favor proton transfer they hinder the long-range migration by decreasing the reorientational rate. Thus, in order to optimize the proton mobility it is important to avoid extreme configurations caused by either oxygen vacancies or dopant atoms in the perovskite structure.

AB - We investigate the local proton dynamics in the proton conducting hydrated perovskite system BaInxZr1-xO3-x2 x=0.25-0.75) using infrared spectroscopy and first-principles calculations. We show that oxygen vacancies and dopant atoms in the vicinity of the proton tilt the proton toward a neighboring oxygen creating strongly hydrogen-bonded configurations. This is manifested as a strong redshift of the O-H stretch band in the infrared absorption spectrum. We also find considerable fluctuations of the nearest and next-nearest oxygen-proton distances with time, resulting in additional spectral broadening. By comparing the frequencies of computed O-H stretch modes we can relate specific local configurations to different parts of the broad O-H stretch band. Even though hydrogen-bonded configurations favor proton transfer they hinder the long-range migration by decreasing the reorientational rate. Thus, in order to optimize the proton mobility it is important to avoid extreme configurations caused by either oxygen vacancies or dopant atoms in the perovskite structure.

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