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O: Fachverband Oberflächenphysik

O 109: Heterogeneous Catalysis on Metal Oxides

O 109.7: Vortrag

Donnerstag, 19. März 2020, 16:30–16:45, TRE Phy

Low-dimensional projections of high-dimensional kinetic phase diagrams — •Sina Dortaj and Sebastian Matera — Faculty of Mathematics and Computer Science, Freie Universität Berlin

Microkinetic models of heterogeneous catalysis depend on often dozens of kinetic parameters, each showing some degree of uncertainty. This high dimensional parameter space complicates the interpretation phase behaviour if we, ideally, want to take the uncertainty of these parameters into account. Using a first-principles kinetic Monte Carlo model for the CO oxidation on RuO₂(110), we demonstrate how methods from classification can be used to obtain low-dimensional projections of the original high-dimensional phase diagram on the whole parameter space. For the problem at hand, we find that the original 22-dimensional space can efficiently be mapped onto only two effective dimensions. This then allows for a global picture of the phase behaviour.