(Invited) Integrating High Throughput Synthesis with Characterization and Computation for Accelerated Discovery of Energy Conversion Materials

Abstract

High throughput synthesis in the cornerstone of accelerated materials discovery and development efforts, as we discuss in the context of solar fuels generators, a promising energy technology limited by the performance and compatibility of its component materials. A variety of approaches for discovering solar fuels materials have been and continue to be deployed, with photoactive components proving to be particularly difficult to identify due to their need to simultaneously exhibit a broad range of chemical and physical properties. Experiment automation and the integration of theory and data science into research workflows has dramatically accelerated the (i) discovery of materials with the requisite multi-functional properties and (ii) elucidation of fundamental insights that guide future research efforts. Through presentation of complementary high throughput techniques and their resulting datasets, we illustrate the role of phase discovery, alloying, interfaces, and nanostructuring in development of solar fuels photoelectrodes. We particularly focus on complex oxides and how understanding the interplay of Pourbaix energetics and electronic structure have placed us on a path to operationally stable photoanodes for solar fuels production in acidic, neutral, or basic conditions.