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Oxygen diffusion mechanism in the mixed ion-electron conductor NdBaCo2O5+x
Double perovskite cobaltites were recently presented as promising cathode materials for solid oxide fuel cells. While an atomistic mechanism was proposed for oxygen diffusion in this family of
Molecular dynamics simulations of oxygen diffusion in GdBaCo2O5.5
The mechanisms of oxygen diffusion in GdBaCo2O5.5 compound are investigated by molecular dynamics simulations. The results confirm that diffusion is mainly bidimensional with oxygen moving in the
Modeling proton transfer in imidazole-like dimers: a density functional theory study.
Two new mechanisms of proton transfer in tetrazole dimers have been investigated and found to be more favorable than that previously hypothesized in literature and a direct connection between the obtained protontransfer barrier and the charge localized on the transferred hydrogen is shown.
Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations
Hydration and oxidation of gadolinium-doped barium cerate, a system with highly promising properties when used as electrolyte for protonic ceramic fuel cells, are investigated by means of density
Proton transport in barium stannate: classical, semi-classical and quantum regimes.
Protonic transfer and reorientation in BaSnO3 are governed by different mechanisms below room temperature, in which protonic motion is of quantum nature and occurs in "coincidence" configurations favored by thermal fluctuations of the surrounding atoms.
How dopant size influences the protonic energy landscape in BaSn1−xMxO3−x/2 (M = Ga, Sc, In, Y, Gd, La)
The energy landscape of the protonic defect is investigated in acceptor-doped barium stannate using density-functional calculations. Several trivalent dopants are studied (Ga, Sc, In, Y, Gd, La),
Reply to the 'Comment on "Proton transport in barium stannate: classical, semi-classical and quantum regime"'.
A scenario for proton transfer in the present oxide regardless of the temperature regime is described, and it is emphasized the large differences between protonTransfer in thepresent oxide and hydrogen jumps in metals like Nb or Ta, and the similarities between Proton transport in thePresent oxide and in acid-base solutions.