Recent development of ab-initio simulation and experimental characterization techniques enabled us to obtain information that is crucial for accelerated materials development for sustainable energy solutions. In this presentation, we will particularly focus on some of the most complex problems currently facing hydrogen production technology and how these ab-initio simulations can be used to gain insights about them. Taking what we know from ab-initio simulations we can then validate multiple and independent experimental results to provide a theoretically grounded interpretation. This cross-validation between theory and experiment is one of the capabilities that the new HydroGEN consortium (h2awsm.org), established under DOE EERE, provides to scientific community. As the use examples, we will discuss about an effective use of ab-initio simulations for development of high performance materials for a photoelectrochemical hydrogen production device. We emphasize an importance on the comprehensive use of ab-initio simulations on multiple aspects of materials developments, such as usable synthesis conditions, detrimental defect formation for a given synthesis condition, and the consequential saturation of open circuit voltage. We emphasize that systematic comparisons between the multiple aspects of theory and experiment are important for rapid materials development procedure via effective identification of the roadblocks.

This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344 and funded by the U. S. Department of Energy, Office of Energy Efficiency & Renewable Energy (EERE).