• Corpus ID: 118584880

Hydrogen diffusion in the proton conductor Gd-doped barium cerate

@article{Hermet2013HydrogenDI,
  title={Hydrogen diffusion in the proton conductor Gd-doped barium cerate},
  author={Jessica Hermet and Marc Torrent and Franccois Bottin and Guilhem Dezanneau and Gr{\'e}gory Geneste},
  journal={arXiv: Materials Science},
  year={2013}
}
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 density functional theory calculations, starting from a previously computed energy landscape consisting of 16 kinds of stable sites (8 close to dopants and 8 far from them). The simplified string method has been used to determine accurately the Minimum Energy Paths between those sites, that might imply either proton… 

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