Berlin 2024 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 26: Topical Session: Hydrogen in Materials: from Storage to Embrittlement IV
MM 26.1: Vortrag
Dienstag, 19. März 2024, 13:30–13:45, C 130
Unveiling Synergies between Theory and Experiment for an Enhanced Understanding of Solid-State Hydrogen Storage — •Paul Jerabek1, Thomas Klassen1,2, and Claudio Pistidda1 — 1Abteilung für Materialdesign, Institut für Wasserstofftechnologie, Helmholtz-Zentrum Hereon, 21502 Geesthacht — 2Helmut-Schmidt-Universität, Holstenhofweg 85, 22043 Hamburg
Metal hydride materials are a cornerstone for the secure and efficient storage of hydrogen in a versatile manner and play a pivotal role in realizing a carbon-emission-free transition energy. This underscores the need for a profound understanding of their material properties like stability against outside influences, (de)hydrogenation thermodynamics and kinetics across various length scales.
This contribution provides an overview of our journey to comprehend the fundamental principles of hydrogen storage within metal hydride materials, employing a combination of experimental and theoretical methods. The focus is on the intricate challenges inherent in this approach.
The collaborative synergy between theoretical frameworks, spanning from the atomistic to the mesoscopic scale, and experimental endeavors at our research center is highlighted. Concrete examples illustrate how DFT contributes to exploring interface properties of different hydrides and enable predictions of material stability against cosmic radiation. Additionally, this talk offers insights into how machine-learning techniques can drive progress toward a better understanding of solid-state hydrogen storage in various application scenarios.
Keywords: Metal Hydrides; Multi-scale Modelling; Interfacial Energies; Theory-Experiment Synergy; DFT