Although the space charge model is commonly used to explain the high grain boundary resistance in proton conducting yttrium-substituted BaZrO3, it fails in its simplest forms with factors 10–40 to fit experimental data with respect to the characteristic frequency of the grain boundary impedance. We...

Hydrogen has a significant impact on the formation of vacancies, clusters and voids in palladium and other metals. The formation of vacancy-hydrogen complexes in bulk Pd and at Σ3 and Σ5 grain boundaries was investigated using first-principles calculations and thermodynamic models. Equilibrium...

Nanocomposites of a-Fe2O3 (hematite) and (N-doped) graphene oxide (GO) were investigated using first- principles calculations with focus on structure, chemical bonding, electronic structure and H₂O adsorption. The nanocomposites were modeled as the interface between the a-Fe2O3 (0 0 0 1) surface and...