Berlin 2024 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 8: Surface Reactions
O 8.9: Vortrag
Montag, 18. März 2024, 12:30–12:45, MA 141
Dynamics of enantioselective surface chemistry on chiral intermetallic substrates — •Raymond Christopher Amador1,2, Hannah Bertschi1,2, and Daniele Passerone1,2 — 1Empa, Dübendorf, Switzerland — 2ETH Zürich, Zürich, Switzerland
In this work, we explore the enantioselective surface adsorption and reaction of two representative organic molecules (DBBA and 9AP) on intermetallic palladium gallium (PdGa) chiral substrates. By briefly analysing dispersive forces in conjunction with density-functional theory, we elucidate the enantioselective interactions between the (pro)chiral molecules and the PdGa surface, focusing on the dynamic processes that govern adsorption/desorption and surface diffusion. We study kinetics and thermodynamics of the processes by means of tailored molecular dynamics simulation methods (metadynamics) that are able to sample the free energy landscape of the process at realistic temperatures. Adsorption configurations and free energy barriers are obtained and enlighten the dynamics of chirality sensitive reactions. The presented findings contribute to a deeper understanding of the molecular mechanisms governing chiral selectivity in catalytic systems, providing insights that can guide the design and optimization of enantioselective catalysts, with possible applications to the pharmaceutical and chemical industry.
Keywords: density-functional theory; molecular dynamics; metadynamics; on-surface synthesis; chirality