The group of Kai Exner has experience in the modelling of electrocatalytic reactions at electrified solid-liquid interfaces. In this context, he has developed advanced descriptors and methodologies beyond the commonly applied approach by Nørskov and coworkers of how to determine limiting reaction steps of mechanistic pathways, including selectivity analysis. This expertise adds to the mainly experimentally orientated Research Unit and allows connecting experimental and theoretical results to steer the electrocatalysis of nitrogen-based compounds.

Applying density functional theory calculations, TP11 focuses on Pd-based electrode materials to comprehend nitrogen oxidation on the atomic scale. Particular attention is given to the selectivity problem with respect to the competing oxygen evolution reaction under experimental reaction conditions. We apply a binding-energy approach in conjunction with in-house methods to comprehend selectivity, aiming to derive strategies to steer electrolysis toward the formation of high-value nitrogen-based chemicals.