NSF/DOE Solar Hydrogen Fuel: Accelerated Discovery of Advanced RedOx Materials for Solar Thermal Water Splitting to Produce Renewable Hydrogen

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Principal Investigator: Charles B. MusgraveNumber: 1433521Nontechnical Description There is growing urgency to develop renewable alternatives to fossil fuels for satisfying global energy and chemical demands. Hydrogen gas is a promising renewable fuel which can be made from sustainable resources. One particularly promising route to produce renewable hydrogen fuels is solar thermal water splitting (STWS), in which the heat of solar energy is used to split water into hydrogen fuel and oxygen in the presence of a catalyst material at high temperatures. To efficiently produce hydrogen gas by STWS, two technical challenges must be met. The first challenge is the discovery of catalyst materials that can efficiently drive thermal water splitting, and the second challenge is to develop a reaction system to collect solar energy and deliver it efficiently to the water splitting reaction. In this regard, a major problem is that typical STWS processes have temperature changes of up to 500 degrees Celsius, which puts severe stress of the stability of the catalyst materials and the reaction process that the catalyst material is contained in. Recently, the principal investigator?s team has developed a solar thermal water splitting process that operates at constant temperature. The goal of this project is to discover new STWS materials which exploit this constant temperature process. New STWS materials will be discovered through an accelerated screening process which involves computational prototyping of materials and experimental validation of these predictions. Relevant data from the materials screening studies will be assessable to researchers through a publically available web-based database. The project activities will train two graduate students and number of undergraduate students in advanced techniques for materials screening which may valuable for the materials industry. The research will also be incorporated into engineering, materials science and chemistry courses at the University of Colorado, Boulder.Technical Description A promising route to produce renewable hydrogen fuels is solar thermal water splitting (STWS), in which the thermal input from solar energy is used to drive the splitting of water into hydrogen fuel and oxygen gas in the presence of a RedOx material at high temperatures where the reaction thermodynamics and kinetics are favorable. Typical STWS processes have temperature swings of up to 500 degrees Celsius, which puts severe stress of the stability of the catalyst materials and the reactor that the catalyst material is contained in. Recently, the principal investigator?s team has developed a solar thermal water splitting process that operates at constant temperature. The goal of this project is to discover new isothermal STWS RedOx active materials which exploit this constant temperature process. The approach involves multistage screening using ab initio quantum simulations of increasing accuracy to down-select candidate RedOx materials with the best performance, followed by experimental validation and refinement of the model. Rapid screening tools will also assess the kinetics of rate-limiting surface reactions for use in solar thermal chemical reactor models. This accelerated materials discovery approach will be expanded to screen for multicomponent metal oxide RedOx active materials for isothermal water splitting. The project also includes activities to provide broader impacts. Two graduate students and a number of undergraduate students will gain training in advanced material screening tools and associated computational methodology which are likely to be important for the materials industries in the future. Since the screening efforts will generate vast quantities of materials data which may be useful to researchers studying metal oxides, a publicly accessible online database will be created containing the calculated heats of formation and band gaps. Course modules for materials screening will be developed for University of Colorado, Boulder.