Influence of isotropic and biaxial strain on proton conduction in Y-doped BaZrO3: A reactive molecular dynamics study
MetadataShow full item record
Strain has been proposed as a potential tool to increase the oxygen ion conduction in oxides. Here we study by means of molecular dynamics simulations the influence of isotropic and biaxial strain on the proton conductivity of yttrium-doped barium zirconate to examine whether a similar influence occurs for hydrogen diffusion. Compressive isotropic pressure is indeed shown to favour proton diffusion by diminishing the oxygen–oxygen distance without affecting the symmetry. For moderate biaxial strain, a similar effect is observed i.e. a slight increase of proton conductivity occurs under compressive strain. High biaxial compressive/negative strain leads to a decrease in proton diffusion by inducing a symmetry breaking that result in a strong localisation of protons away from the B cations. The results are discussed and compared with previous DFT calculations and experimental results.
Showing items related by title, author, creator and subject.
Insight into Proton Transfer in Phosphotungstic Acid Functionalized Mesoporous Silica-Based Proton Exchange Membrane Fuel CellsZhou, Y.; Yang, J.; Su, H.; Zeng, Jie; Jiang, San Ping; Goddard, W. (2014)We have developed for fuel cells a novel proton exchange membrane (PEM) using inorganic phosphotungstic acid (HPW) as proton carrier and mesoporous silica as matrix (HPW-meso-silica) . The proton conductivity measured by ...
Amino-functionalized mesoporous silica based polyethersulfone-polyvinylpyrrolidone composite membranes for elevated temperature proton exchange membrane fuel cellsZhang, Jin; Lu, S.; Zhu, H.; Chen, Kongfa; Xiang, Y.; Liu, Jian; Forsyth, M.; Jiang, San Ping (2016)It is important to find alternative membranes to the state-of-the-art polybenzimidazole based high temperature proton exchange membranes with high proton conductivity at elevated temperature but with simple synthesis ...
Bi, Kaiming; Hao, Hong (2015)Shear keys are used in the bridge abutments and piers to provide transverse restraints for bridge superstructures. Owing to the relatively small dimensions compared to the main bridge components (girders, piers, abutments, ...