Research Area - Electrocatalysis

This research area investigates fundamental electrochemical reactions on model electrodes in order to gain insight into the relation between the electrode structure and its activity. From the understanding of mechanisms of reaction approaches for an improvement of the activity, efficiency and the stability of electrochemical processes can be deduced.


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[Translate to english:] Theorie


While experimental studies on electrocatalytic reactions are often limited in their ability to identify reaction mechanisms, intermediates and/or the energetics of individual steps, combining such studies with corresponding theoretical investigations is indeed capable to provide in-depth insights into electrocatalytic processes and to assist the improvement or even the development of new electrocatalysts.
Using our multi-scale approach that combines quantum-mechanical methods with forcefield and meso-scale (e.g. kMC) approaches, we investigate the fundamental steps of electrocatalytic reactions, including the HER/HOR, OER/ORR as well as the formic acid oxidation and CO2 reduction.
To allow for a tight connection with experiments we usually concentrate on model systems, such as single-crystal surfaces, and afterward extend our studies to process-relevant catalysts (e.g. nanoparticles or structured catalysts.



Prof. Dr. Timo Jacob
Group Leader

Dr. Josef Anton
M.Sc. Daniel Gaißmaier
Laura Braunwarth
Andrey Sinyavskiy