2 papers
cond-mat.mtrl-sci2014
Quantum effects in proton-conducting oxides: an exhaustive study in barium stannate
Grégory Geneste, Alistar Ottochian, Jessica Hermet +1
Density-functional theory calculations are performed to investigate hydrogen transport in the proton conductor BaSnO. Structural optimizations in the stable and saddle point co…
cond-mat.mtrl-sci2013
Hydrogen diffusion in the proton conductor Gd-doped barium cerate
Jessica Hermet, Marc Torrent, François Bottin +2
The energy landscape and diffusion barriers of protonic defects in Gd-doped BaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells, have been investigated by d…