Research Projects

Hydrogen production is currently primarily sourced from fossil energy sources, making renewable energy sources a crucial area for the energy transition. Electrolysis from renewable electricity, such as PV and wind, is the most viable route, but it competes with direct electricity use, creating an electricity bottleneck for renewable fuel productions. Solar thermochemical hydrogen (STCH) is an alternative technology for non-electricity-based renewable fuels. STCH uses high temperatures from concentrated solar power or waste heat from nuclear power reactions to produce hydrogen and oxygen from water. The trade-off between a material's hydrogen production capacity and the amount of water required to re-oxidize the material is crucial for successful STCH production. Thermodynamic parameters play a significant role in the selection of materials for STCH production. Currently, materials that can efficiently and cost-effectively conduct thermochemical H2 production at an industrial scale remain elusive due to their challenging optimization. Future breakthroughs will benefit from studies exploring a broad range of crystal structures and chemical compositions. This proposal aims to develop a computational approach that incorporates oxides in different crystal structures and cation compositions to efficiently harness charged defect electronic entropy and rigorously access the capacity vs. yield trade-off of well-known STCH materials by validating against prior experimental results. The outcome will be a computational framework and novel strategy for optimizing the trade-off between high capacity and high yield in STCH materials.