Abstract
The doping effects on the proton incorporation and protonic conductivity of perovskiteβtype SrZrO~3~ were investigated using the density functional theory (DFT) with the generalized gradient approximation (GGA). The optimized geometries, formation energies of hydrogen defect and activation energies for hydrogen diffusion in SrZrO~3~ doped with Al, Sc, Ga, Y, Rh, In, and Yb were calculated. It was shown that the doping leads to large local distortions around hydrogen and dopant ion, affecting the protonic conduction in these oxides. The alignment of hydrogen levels varies with the dopant introduced into the SrZrO~3~. In Inβ, Yβ, Scβ, Gaβ, and Alβdoped SrZrO~3~, the H^+^ is the lowest energy state in all the bandgap. But for Ybβ and Rhβdoped SrZrO~3~, the H^+^ is the lowest energy state only when the Fermi energy below 2.37 and 2.66 eV, respectively. The estimates of the activation energy show good agreement between the measured and calculated activation energies. Also, the hydrogen diffusion seems to become more difficult as the distance between hydrogen and dopant ion decreases. Β© 2006 Wiley Periodicals, Inc. J Comput Chem 27: 711β718, 2006