What quantum mechanics can tell us about optimizing solid oxide fuel cell materials

Various observables that are key metrics for determining the usefulness of a fuel cell material can be accurately calculated from quantum mechanics. Here we focus on solid oxide fuel cell (SOFC) cathode materials, often considered the limiting factor in reducing the high operating temperatures of current SOFCs. Porous electrodes (Debra's favorite) can be readily synthesized for SOFCs such that gas transport is facile. If oxide ion diffusion and charge carrier transport could be enhanced, along with rapid dissociative adsorption of dioxygen on the cathode surface, lower temperatures could be used, which would facilitate wider deployment of these fuel cells for electricity production. Here we present results of key properties associated with two standard materials (LaSrMnO₃ and LaSrCoO₃), as well as possible variants, and a promising new cathode material (Sr₂Fe_1.5Mo_0.5O₆). These properties include oxide ion diffusivity and charge carrier transport, among others.