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O: Fachverband Oberflächenphysik

O 13: Solid-liquid interfaces: Reactions and electrochemistry I

O 13.8: Vortrag

Montag, 9. März 2026, 16:45–17:00, TRE/PHYS

Bias, Barriers, and Beyond: Perturbative Insights into Electrochemical Reactivity — •Nicolas G. Hörmann and Karsten Reuter — Fritz-Haber-Institut der MPG

Electrochemical processes at solid-liquid interfaces are strongly shaped by the applied potential, yet capturing these effects efficiently remains a central challenge for atomistic modelling. In this talk, I will provide an overview of recent advances made in our group, focusing on perturbative and response-based approaches for electrochemical energetics and kinetics. Building on a rigorous connection between the constant-charge and constant-potential ensembles, we establish general connections between computational formalisms and clarify how potential-dependent properties emerge.

These insights enable efficient Taylor-expanded descriptions of energetics that avoid explicit simulations at different applied biases and allow analytical assessments of non-Nernstian shifts in hydrogen underpotential deposition, potential-dependent symmetry factors and potentiostat-free barrier calculations. Implementing them into bias-aware ML potentials opens the door to long-timescale molecular dynamics and accelerated exploration of electrochemical reaction pathways.

Keywords: Electrochemical Barriers; Electrochemistry; Constant Potential; Electrocatalysis; Grand Canonical