Dresden 2026 – scientific programme
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O: Fachverband Oberflächenphysik
O 80: Gerhard Ertl Young Investigator Award Competition
O 80.2: Talk
Thursday, March 12, 2026, 11:00–11:30, TRE/PHYS
First Principles Investigations of Energy Dissipation Processes during Atom-Surface Collisions — •Nils Hertl1,2 and Reinhard J. Maurer1, 2, 3 — 1Department of Chemistry, University of Warwick, Coventry, UK — 2Department of Physics, University of Warwick, Coventry, UK — 3Department of Physics, University of Vienna, Vienna, Austria
H atom scattering experiments have emerged as a powerful tool for selectively probing the energy transfer mechanisms between adsorbate and surface, which are relevant for adsorption---the first elementary step in heterogeneous catalysis. This typically includes both phonon and electron excitation in the substrate. Yet, the latter is challenging to model with molecular dynamics because it requires simulation techniques that go beyond the Born-Oppenheimer approximation. In this talk, I will demonstrate how combining electronic structure theory, machine learning, and non-adiabatic molecular dynamics enables a quantitative study of energy transfer between H atoms and surfaces across diverse material classes. I will show that the computed energy loss spectra agree well with experimental findings, enabling detailed characterisation of individual energy transfer channels as well as processes that are experimentally inaccessible, such as adsorption. Based on these findings, I will present a conceptual framework that links adsorbate and surface electronic structure to the probability for non-adiabatic effects to occur in gas-surface collisions.
Keywords: Hydrogen; molecular dynamics; non-adiabatic effects; atom scattering; energy conversion