Computational Screening of Reconstructed Perovskite Semiconductor Electrodes for Efficient Solar-to-Fuel Conversion

The production of hydrogen from sunlight and water has the potential to revolutionize the generation of electric power for transportation and residential applications. Hydrogen is a sustainable energy carrier whose catalytic reaction with oxygen generates electrical energy and heat without emitting carbon dioxide. The goal of this collaborative research is to develop a widely applicable computational protocol to accelerate the selection of photoactive materials that can efficiently split water. Specifically, the Schottky barrier height will be used as an aggregate of the various performance parameters that collectively contribute to photocatalytic activity. Building on the unique experimental and computational capabilities of the team participants, this DMREF project will deliver a robust high-throughput framework to guide the optimization of novel photocatalysts with an initial focus on oxynitride and oxysulfide perovskites, taking into account realistic synthetic constraints and conditions of operation.