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The energy landscape and diffusion barriers of protonic defects in Gd-dopedBaCeO3, a compound candidate as electrolyte for protonic ceramic fuel cells,have been investigated by density functional theory calculations, starting froma 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 beenused to determine accurately the Minimum Energy Paths between those sites, thatmight imply either proton reorientations, intra-octahedral or inter-octahedralhopping mechanisms. At contrast with simple cubic perovskites such as bariumstannate or barium zirconate, very different values for energy barriers (from0.02 eV to 0.58 eV) are found in this highly distorted orthorhombic perovskite,and no specific process appears to be clearly rate-limiting. Someinter-octahedral hoppings (when possible) are found to be more favourable thanthe intra-octahedral ones, while reorientations exhibit a wide range of energybarriers.

Hydrogen diffusion in the proton conductor Gd-doped barium cerate