J. Hermet

Publications20
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Citations276
Highly Influential Citations0
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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…
Hydrogen diffusion in the protonic conductor BaCe1−xGdxO3−x2from density functional theory
Modeling proton transfer in imidazole-like dimers: a density functional theory study.
TLDR
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.
TLDR
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.
Effects of biaxial strain on bulk 8% yttria-stabilised zirconia ion conduction through molecular dynamics
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"'.
TLDR
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.
Simulations of REBaCo2O5.5 (REGd, La, Y) cathode materials through energy minimisation and molecular dynamics
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