• Corpus ID: 118584880

Hydrogen diffusion in the proton conductor Gd-doped barium cerate

  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},
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… 

Figures and Tables from this paper