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O: Fachverband Oberflächenphysik
O 20: Oxides II: Structures, Interactions and Reducibility
O 20.11: Vortrag
Montag, 16. März 2020, 18:15–18:30, WIL B321
Hydrogen Atom Scattering at Aluminium Oxide — •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 via hydrogen storage to nuclear fusion. Here, we report molecular dynamics simulations of high-energy hydrogen atom scattering at the α-Al2O3(0001) surface. 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 at a small fraction of the computational costs. Probing different kinetic energies, surface temperatures and incident angles, we are able to characterize the scattering process in detail.