Dresden 2026 – scientific programme

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O: Fachverband Oberflächenphysik

O 97: Solid-liquid interfaces: Reactions and electrochemistry III

O 97.1: Invited Talk

Friday, March 13, 2026, 09:30–10:00, TRE/PHYS

Questions of Selectivity in Electrocatalysis — •Vanessa J. Bukas — Fritz-Haber-Institut der MPG, Berlin

Heterogeneous electrocatalysis is at the heart of developing sustainable energy technologies. The rational design of suitable electrocatalysts, however, depends on a deeper understanding of the underlying reaction mechanisms. Product selectivity, in particular, remains poorly understood and cannot be rationalized by popular thermodynamic models that currently define the state-of-the-art in computational electrocatalysis. In this talk, I will address a number of possible scenarios as to why this may be while challenging prevalent mechanistic assumptions. Atomistic models, based mainly on density-functional theory, will explore microscopic reaction mechanisms to demonstrate effects due to the local field at the electrical double layer, the delicate kinetic competition between electrochemical and non-electrochemical reaction steps, as well as the key role of mesoscopic mass transport. The emerging insight adds to our fundamental understanding of electrocatalysis and supports ongoing efforts toward optimal process design.

Keywords: electrocatalysis; selectivity; density functional theory; double layer; mass transport