Regensburg 2019 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 40: Poster Tuesday: Adsorption and Catalysis
O 40.2: Poster
Dienstag, 2. April 2019, 18:00–20:00, Poster D
Adsorption of Hydrogen Atoms on Aluminiumoxide — •Martin Liebetrau and Jörg Behler — Universität Göttingen, Institut für Physikalische Chemie, Theoretische Chemie, Tammannstraße 6, 37077 Göttingen, Germany
The adsorption of atomic hydrogen is important in many fields, from heterogeneous catalysis and hydrogen storage to interstellar hydrogen on dust grains and nuclear fusion. Here, we report molecular dynamics simulations of high-energy hydrogen atom scattering at α-Al2O3. Employing a high-dimensional neural network potential, which allows us to include the full-dimensional thermal motion of the surface atoms, we are able to calculate a large number of trajectories with the accuracy of density-functional theory. Probing different kinetic energies and incident angles, we are able to characterize the interaction with the surface in detail.