Research focus

Everything we study shares one setting: the few ångströms where a molecule touches a solid surface. Within that setting, our work falls into four connected parts.

Heterogeneous catalysis from first principles

We map out elementary steps of catalytic reactions on metal and oxide surfaces with density functional theory — adsorption, diffusion, bond breaking and making — and assemble them into microkinetic models that can be compared directly with experimental rates and selectivities.

Reactions in confined and 2D environments

Single-atom catalysts, 2D materials, and porous frameworks confine reactants in unusual geometries. We explore how confinement and support effects reshape reaction energetics compared to extended surfaces.

Method development

Parametrizing new surface-suitable forcefields for accurate QM/MM calculations, training of machine-learned interatomic potentials for QM/ML, and improving classical 2D relaxed scans.

Tight collaboration with scanning probe microscopy

SPM under ultra-high vacuum yields the ultimate control over reaction conditions and resolution of imaging down to single bonds. A direct comparison of simulated nc-AFM and STM images with experiments allows for model justification and a detailed insight into electronic structure.

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Methods we use: periodic DFT (VASP, FHI-AIMS), ab initio and machine-learning molecular dynamics, nudged elastic band, umbrella-sampling, and metadynamics for reaction paths, and good old statistical thermodynamics.