Regensburg 2025 – wissenschaftliches Programm

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MM: Fachverband Metall- und Materialphysik

MM 4: Materials for the Storage and Conversion of Energy

MM 4.1: Vortrag

Montag, 17. März 2025, 10:15–10:30, H22

Atomic cluster expansion potential for the palladium hydride system — •Minaam Qamar¹, Apinya Ngoipala², Matous Mrovec¹, and Matthias Vandichel² — ¹ICAMS, Ruhr-University Bochum, Germany — ²Department of Chemical Sciences and Bernal Institute, University of Limerick, Ireland

Palladium (Pd) is extensively studied for metal-hydrogen interactions due to its remarkable ability to absorb large amounts of hydrogen under standard temperature and pressure conditions, forming stable palladium hydride structures. This property makes Pd a critical material for various hydrogen-related applications, including hydrogen storage and as a catalyst for hydrogen evolution reactions. We developed a highly accurate and computationally efficient Atomic Cluster Expansion (ACE) potential to unravel atomistic insights into the Pd-H interaction. This potential was utilized to perform molecular dynamics and Monte Carlo simulations, providing a detailed understanding of the formation mechanisms of palladium hydride nanoclusters and bulk structures.

Keywords: Palladium; hydrogen; Atomic Cluster Expansion; molecular dynamics; monte carlo