Regensburg 2022 – wissenschaftliches Programm

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O: Fachverband Oberflächenphysik

O 69: Surface Reactions and Heterogeneous Catalysis 2

O 69.1: Topical Talk

Donnerstag, 8. September 2022, 15:00–15:30, H4

Theoretical Investigations of Size and Support Effects in Het- erogeneous Catalysis — •Felix Studt — Institute of Catalysis Research and Technology, Karlsruhe Institute of Technology

Supported transition metal nanoparticles play an important role as catalysts in heterogeneous catalysis. The extend to which size, shape and metal support interaction influence a catalysts reactivity is still at the forefront of scientific research. Here we use density functional theory calculations on nanoparticles ranging from 0.5 to about 3.5 nm in size in order to gain insight into the particle size effect on a cat- alysts reactivity. We furthermore investigate how the interaction of nanoparticles with the support alters their reactivity with respect to the binding strength of adsorbates. Using computational models of particle-support interfaces we show how insight into changes in reac- tivity can be described.