Accelerated Discovery of Solar Thermochemical Hydrogen Production Materials via High-Throughput Computational and Experimental Methods
In this project, combinatorial synthesis and testing methods were combined with high-throughput materials theory calculations to greatly accelerate the discovery of thermodynamically suitable candidates for green hydrogen production via a two-stage solar thermochemical water splitting (STCH) process. Over the course of the project, more than 8000 quinary and higher oxide compositions were computationally screened for STCH viability, and detailed stability calculations were performed for more than 30 of the most promising identified compositional archetypes. As a result, three new STCH capable compositional families were discovered and experimentally verified. The first, CexSr2-xMnO4 (CSM), represents the first known Ruddlesden-Popper compound to show STCH activity, and thus demonstrates that perovskite-related structures may hold promise for this application. The second family, Sr1-xCexMnO3 (SCM), is the simple perovskite sister-analog to CSM. Sr0.7Ce0.3MnO3 (SCM30), a member of this compositional family, was found to produce the highest hydrogen yields of any compound tested in this project, exceeding the end of project milestone target of > 150 μmol H2/gram oxide at a reduction temperature of 1350 °C, although only at steam-to-hydrogen ratios greater than 1000:1. Finally, we proved that a third novel Sr-and Mn-containing family, Sr1-xCaxTi1-yMnyO3 (SCTM), which was identified by Materials Project tools, also splits water. The behavior of the SCTM system was found to be similar to the previously discovered Sr1-xLaxAl1-yMnyO3 (SLMA) family, albeit with lower H2 yields. Across the three thrusts of the project (computational, combinatorial, and bulk testing), five journal articles were published. As part of Program End Analysis and Data Dissemination, relevant data used for the publications was uploaded to the HydroGEN Data Hub for public access, and in certain cases, results were added to public materials databases.
- Research Organization:
- Colorado School of Mines, Golden, CO (United States)
- Sponsoring Organization:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Office of Technology Transitions (OTT)
- Contributing Organization:
- National Renewable Energy Laboratory (NREL), Golden, CO (United States); Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
- DOE Contract Number:
- EE0008087
- OSTI ID:
- 2007198
- Report Number(s):
- DOE-MINES-EE8087-1
- Country of Publication:
- United States
- Language:
- English
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