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O: Fachverband Oberflächenphysik

O 107: Nanostructured Surfaces and Thin Films

O 107.5: Vortrag

Freitag, 22. März 2024, 11:30–11:45, MA 042

Atomistic insights into surface roughening of palladium hydride thin films — •Minaam Qamar¹, Matous Mrovec¹, Apinya Ngoipala², Matthias Vandichel², and Ralf Drautz¹ — ¹ICAMS, Ruhr University Bochum, Germany — ²University of Limerick, Ireland

Palladium is one of the primary electrocatalysts for the hydrogen evolution reaction. It has been observed experimentally that surfaces of Pd thin films roughen during hydrogenation, but atomic-scale mechanisms behind these degradation processes are still not clear. We carried out large-scale atomistic simulations of PdH surfaces of Pd substrates using the Atomic Cluster Expansion (ACE). ACE is a data-driven interatomic potential with a formally complete basis that can reach quantum accuracy while remaining highly computationally efficient. We generated a versatile ACE potential for the Pd-H system based on large database of density functional theory calculations and validated it extensively for a broad range of properties and atomic configurations. We will present findings of molecular dynamics and Monte Carlo simulations of Pd/PdH interfaces and discuss the mechanisms responsible for the surface roughening.

Keywords: Molecuar Dynamics; Palladium; Thin films; Surface roughening