Local Distortions and Dynamics in Hydrated Y-Doped BaZrO₃.

ABSTRACT: Y-doped BaZrO₃ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in this material. Geometry optimizations of 100 structures with a 12.5% dopant concentration allowed us to identify a clear correlation between the bending of the metal-oxygen-metal angle and the energies of the simulated cells. Depending on the type of bending, two configurations, designated as inward bending and outward bending, were defined. The results demonstrate that a larger bending decreases the energy and that the lowest energies are observed for structures combining inward bending with protons being close to the dopant atoms. These lowest e

SUBMITTER: Torayev A 

PROVIDER: S-EPMC7397726 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature