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MM: Fachverband Metall- und Materialphysik
MM 27: Hydrogen in Materials
MM 27.6: Talk
Wednesday, March 29, 2023, 11:45–12:00, SCH A 215
Metal Hydride Materials for Solid-State Hydrogen Storage Applications: Utilizing the Synergy of Experiment & Theory for Future Materials Design Challenges — •Paul Jerabek1, Brandon Wood2, Tae Wook Heo2, and Claudio Pistidda1 — 1Institute of Hydrogen Technology, Helmholtz-Zentrum Hereon, Geesthacht, Germany — 2Materials Science Division, Lawrence Livermore National Laboratory (LLNL), Livermore, USA
Metal hydride materials present a safe, efficient and long-term storage option for hydrogen under mild conditions for many stationary and mobile applications and will play an important role in the transition towards an emission-free energy economy.
Deep understanding of (de)hydrogenation thermodynamics and kinetics of such materials is essential to enable targeted design of novel storage materials and optimization of existing compositions tailor-made for specific applications. To obtain the necessary insights, computation and experiment need to work closely together to fully leverage theory-experiment feedback loops.
In this talk, an overview will be given of how experimental activities can be connected with computational multi-scale methodology (from atomistic to mesoscale), as currently performed in the joint efforts by the metal hydride materials research groups at Hereon and LLNL, with the goal being to develop virtuals workflows linking Density Functional Theory methods, thermodynamic modeling and phase-field simulations together with experimental investigations for an integrated description of metal hydride (de)hydrogenation processes.