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- Karlsson, Maths, 1978, et al.
(author)
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Using Neutron Spin-Echo To Investigate Proton Dynamics in Proton-Conducting Perovskites
- 2010
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In: Chemistry of Materials. - : American Chemical Society (ACS). - 1520-5002 .- 0897-4756. ; 22:3, s. 740-742
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Journal article (peer-reviewed)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 BaZr 0,90 Y 0.10 O 2.95 (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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