Molecular modelling in heterogeneous catalysis
Our research aims at giving an understanding of the fundamental processes underlying heterogeneously catalyzed reactions of interest. We have developed models to study catalytically active nano-particles ranging from clusters to nano-rods to extended surfaces. One aspect of our work is the interaction between the support and the catalytically active materials systems and we have studied the interaction of Pt38-clusters with support materials, but also created reverse model systems, in which the support is treated as a ligand on an extended metal surface. The aim of our work is to develop micro-kinetic models for catalysed reactions of interest; in particular, our work focuses on the incorporation of lateral interactions in these models.
Theoretical modelling based on Density Functional Theory (DFT) approaches is conducted in various field of interest in the Catalysis Institute. These include support interactions in the Fischer-Tropsch synthesis, diffusion pathways in the oxygen reduction reaction in fuel cells and adsobant interactions on hydrogenation and oxidation catalyst.