Energy exchange between adsorbates and surfaces

The interaction between surfaces and adsorbed molecules lies at the heart of many technologies — from catalysis and energy conversion to sensing and nanofabrication. The structure and stability of adsorbates determine whether a molecule binds weakly, diffuses, or activates toward a chemical reaction. At the same time, the exchange of energy between adsorbates and the surface — through vibrations, electrons, or phonons — governs how efficiently reactions proceed, how long excited states persist, and how mechanical or thermal energy is dissipated at the atomic scale. By understanding and controlling these processes, we can reveal the microscopic rules that drive reactivity, selectivity, and functionality at surfaces, opening pathways to more efficient catalysts, durable materials, and novel quantum devices.

Projects

Structure and stability of defective 2D materials

Compostional phase diagram of nitrogen-doped graphene

Developing equivariant neural network potentials trained on first-principles data to perform high-throughput simulations of 2D materials. A particular focus lies on topologically designed defective graphene.

Ultra-fast energy exchange at surfaces

Energy dissipation channels of CO on Cu-substrate geometries

First-principles study of dynamic friction and electronic energy dissipation, supported by a Marie Skłodowska-Curie Fellowship.

Atomic-scale friction

Research atomic-scale frictional energy dissipation in collaboration with Jay Weymouth.

Surface structure prediction

Schematic of building adsobate-surface structures with SAMPLE

Development of the SAMPLE structure prediction code. SAMPLE is the world's first quasi-deterministic structure prediction code for two-dimensional structures.

Lukas Hörmann

I am a researcher in computational physics and chemistry, working on adsorbate surface dynamics and energy dissipation via electron-phonon and phonon-phonon coupling. The tools of my trade are machine learning interatomic potentials, quantum-mechanical simulations, and non-equilibrium molecular dynamics.

Contact

If you’d like to get in touch, feel free to reach out through any of the channels below:

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