Exploring Proton Pair Motion Away from the Global Proton–Tuple Energy Minimum in Yttrium-Doped Barium Zirconate

Yttrium-doped barium zirconate is one of the fastest solid-state proton conductors. While previous studies suggest that proton–tuples move as pairs in yttrium-doped zirconate, a systematic catalog possible close proton–tuple moves missing. Such essential to simulating dual conduction effects. Density functional theory with Perdew–Burke–Ernzerhof utilized obtain total electronic energy for each proton–tuple. The conjugate gradient and nudged elastic band methods are used find minima transition states motion. In lowest-energy configuration, protons proximity other dopant, significantly affecting backbone structure. map away from global minimum shows most critical long-range rotation barrier range 0.31–0.41 eV when two proximity.