STCH 2.0

Principal Investigators Anthony McDaniel, Sandia National Laboratories Andrea Ambrosini, Sandia National Laboratories

Water Splitting Technology STCH

Abstract Goals: Comprehensively validate known STCH material properties and a focused, theory-guided material design effort addressing the capacity/yield tradeoff by: • Developing a computational toolset to define and establish material performance targets. • Rigorously assessing selected material formulations. • Developing a materials search strategy for optimizing the capacity/yield tradeoff using DFT + Machine Learning (ML). * • Discovering new materials using the ML model and characterized by detailed calculations, synthesis, and experimental validation.