(Invited) Multiscale Modeling of Heterogeneous Interfaces for Hydrogen Production

Abstract

Improving performance of hydrogen production devices requires a detailed understanding of physicochemical processes at solid-gas and solid-liquid interfaces. However, probing behavior of these interfaces under working conditions remain a significant challenge for both simulations and experimental techniques. In this talk, I will provide an overview of our strategy for simulating heterogeneous interfaces within the HydroGEN Advanced Water Splitting Materials Consortium, ranging from first-principles calculations of chemical reactivity to machine learning approaches for accelerating theory-experiment integration and continuum methods for understanding microstructure effects. In particular, I will discuss how computational models can be used to elucidate mechanisms of interface chemical reactions and mass transport, as well as the formation of new phases and their impacts on materials stability and performance. I will also show how simulations have been integrated with experimental probes, such as X-ray spectroscopy, to obtain new understanding of materials interfaces under operating conditions. Finally, I will discuss how this understanding is being used to guide new strategies for improving materials functionality for hydrogen production.This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.