| Abstract Scope |
Acceptor-doped perovskite oxides are promising proton-conducting electrolytes for intermediate-temperature (~400 °C) fuel cells and electrolyzers. Typically, increasing dopant concentration raises carrier density but reduces proton mobility, limiting overall conductivity. However, heavily Sc-doped BaSnO3 and BaTiO3 achieve ~0.01 S/cm at 300 ℃, meeting application targets [1]. To understand this behavior, we employ atomistic simulations. Monte Carlo simulations using our abICS code [2] generate thermodynamically relevant dopant configurations through high-throughput first-principles calculations, machine learning, and parallel sampling. These structures are then used in molecular dynamics simulations to study proton transport. Results show that Sc dopants act as trapping sites at low concentrations but form interconnected conduction pathways at high concentrations, enabling efficient proton transport [1]. Comparisons with other dopants will also be discussed to highlight key differences in conduction mechanisms.
[1] Nature Mater. 24, 1949 (2025).
[2] Sci. Technol. Adv. Mater. Meth. 3, 2284128 (2023). |
