| Abstract Scope |
Many hydrogen production and storage technologies rely on controlled chemical or electrochemical reactions at complex materials interfaces. However, under actual operation, competing mechanisms of chemistry, transport, and phase evolution can lead to critical degradation of materials and their performance. I will provide examples of how multiscale, multiphysics simulations from atomistic to continuum are being applied to understand degradation in materials relevant to hydrogen technology. Topics will include secondary phase formation in electrodes during high-temperature electrolysis, impeded transport in metal hydrides for hydrogen storage, and degradation of secondary components in hydrogen-rich environments. I will show how models are being integrated across scales and interfaced with experimental characterization and data science to gain new physicochemical understanding and guide efforts towards improvement. Examples will be drawn from current activities within the DOE HydroGEN, HyMARC, and H2NEW hydrogen production and storage consortia. Work performed under the auspices of DOE by LLNL under Contract DE-AC52-07NA27344. |