Relative stabilities, structural details and hydrogen binding sites in models of Y-doped barium zirconates with 12.5, 25 and 37.5% yttrium have been studied using Density Functional Theory (DFT) based periodic approach. Two stable crystal structures were obtained for the possible Zr substitutions in the 25 and 37.5% Y-containing BaZrO3. Tetragonal space group symmetries were found for Y >= 25% and a volume reduction is obtained with increasing the acceptor dopant percentage. Structural and electronic properties remain very similar in all the considered models. A well established charge difference is noticed only for oxygen sites in the three possible Zr-O-Zr, Zr-O-Y and Y-O-Y configurations. Examination of H binding strength in various OH local environments indicated a general tendency to stabilize the O-H bonds in the Zr-OH-Y configuration(s) compared to the Zr-OH-Zr ones. A clear tendency of increasing the O-H stabilization with increasing Y content from 12.5 to 25% is not obtained. The strongest O-H bonds are formed in the 37.5% Y-doped BaZrO3 model. Formation of O-H bonds in Y-OH-Y configurations was not found that suggest a smaller probability for H-uptake in Y-doped zirconates with high Y-O-Y concentrations. (C) 2012 Elsevier B.V. All rights reserved.