The Impact of Nanoscale Percolation in Yttrium‐Doped BaZrO ₃ on the Oxygen Ion and Proton Conductivities: A Density Functional Theory and Kinetic Monte Carlo Study

Yttrium-doped BaZrO3 is known for its high proton conductivity, making it an advanced energy material various applications, like electrolyzers, fuel cells, or methane conversion cells. In the previous study, density functional theory (DFT) and kinetic Monte Carlo simulations (KMC) show that nanoscale percolation of Y ions enhances mobility by providing fast migration pathways protons. To investigate general impact on ionic conductivities, same methods, DFT KMC, are now used to calculate oxygen ion conductivity Y-doped BaZrO3. The results explain a microscopic level why macroscopic exhibits higher activation than as experimentally. They also not beneficial conduction due trapping vacancies single blocking their motion ions. Finally, understanding comparison jump processes protons in acceptor-doped propose simple descriptor influence dopant well. This new allows easy screening dopants.