Dresden 2026 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 65: Solid-liquid interfaces: Reactions and electrochemistry II

O 65.9: Vortrag

Mittwoch, 11. März 2026, 17:00–17:15, TRE/PHYS

Modeling chemical trends of Hydrogen adsorption and reactivity on Pt (111) surface alloyed with transition metals — •Bingxin Li, Jing Yang, Mira Todorova, and Jörg Neugebauer — MPI for Sustainable Materials, Düsseldorf, Germany

Platinum's near-optimal hydrogen binding energy, as dictated by the Sabatier principle, makes it the benchmark electrocatalyst for the hydrogen evolution reaction (HER). Alloying Pt with transition metals (TMs) is known to enhance catalytic activity, though the underlying mechanisms vary substantially across alloying elements. Here, we employ ab initio molecular dynamics to investigate hydrogen adsorption on Pt (111) surfaces whose top layer is alloyed with different TMs at varying concentrations. By generating lateral free-energy maps of chemisorbed hydrogen and combining them with nudged-elastic-band calculations, we determine the Tafel-step barriers of HER. We find that Tafel-step kinetics improves as on-top-site hydrogen binding is weakened on alloyed Pt surfaces. Electronic-structure analyses, coupled with a machine-learning model, reveal that on-top-site hydrogen binding energy (key HER activity descriptor) can be quantitatively predicted from d-band centre characteristics. These results link compositional tuning of Pt-based alloys to predictable changes in HER-activity, offering a rational design route for next-generation hydrogen evolution catalysts.

Keywords: Hydrogen Adsorption; HER; Transition Metals; Surface Alloying; Electrocatalyst