Regensburg 2025 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 4: Materials for the Storage and Conversion of Energy

MM 4.3: Talk

Monday, March 17, 2025, 10:45–11:00, H22

A first principles study on the free energy landscape of chemisorbed hydrogen atoms on a Pt (111) surface modified by transition metals — •Bingxin Li, Sudarsan Surendralal, Mira Todorova, and Jörg Neugebauer — Max-Planck-Institut für Nachhaltige Materialien GmbH, Max-Planck-Straße 1, 40237 Düsseldorf

Platinum (Pt) is considered an excellent catalyst for the hydrogen evolution reaction (HER) due to its optimal hydrogen binding strength, as suggested by the Sabatier principle and the volcano plot of the HER. In surface-catalysed electrochemical reactions, the incorporation of adsorbates or dopants into a host surface can significantly enhance the catalytic selectivity, activity, and stability compared to the pristine surface while also introducing some novel properties not observed on the parent surfaces. Transition metals (TMs), such as Cu, Ag, Au, Pd, Ru, Rh, and Ir, form metal-hydrogen bonds with unique characteristics, resulting in varied H adsorption patterns and distinct hydrogen evolution behaviours. Consequently, doping these transition metals into a Pt (111) surface can significantly alter its catalytic properties for the HER, either by modifying H adsorption configurations or by impacting the reaction barrier of the fundamental steps for the hydrogen evolution, though the underlying mechanisms remain unclear. To this end, we employ ab initio molecular dynamics (AIMD) simulations to investigate H adsorption on TM-doped Pt (111) surfaces in the presence/absence of explicit water by constructing laterally resolved free energy maps of chemisorbed H atoms.

Keywords: Hydrogen Adsorption; Water/Pt (111) Interface; Hydrogen Evolution Reaction; Surface Dopants; Ab-initio Molecular Dynamics