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Venue MSG-024/025, Bernal Institute.
ABSTRACT
A key focus in heterogeneous catalysis research is to understand the dominant reaction paths and isolate the character of the active site. This is generally a challenging task because of the dynamic character of the catalyst, which may undergo structural and phase changes in response to the reaction conditions. The flexibility of the catalyst stresses the importance of performing physical and chemical characterisation of catalysts during operando conditions. The preferability of operando approaches applies also to computational work, aiming at establishing the links between elementary steps and catalyst activity. In this presentation, Professor Grönbeck will discuss his group’s efforts to understand reactions of metal nanoparticles and zeolites using kinetic models based on Density Functional Theory calculations. Examples will include direct H2O2 over dilute PdAu alloys1 and selective catalytic reduction of NO over Cu exchanged zeolites2.
[1] R. Svensson and H. Grönbeck, J. Am. Chem. Soc. 145, 11579 (2023).
[2] Y. Feng, H. Grönbeck et al. ACS Catal. 11, 14395 (2021).
ABOUT THE PRESENTER
Henrik Grönbeck has been professor in Physics at Chalmers University of Technology since 2012. He joined Chalmers in 2001 after working at Ericsson Microwave Systems and a postdoc position at IBM Research Zurich. Grönbeck received his PhD in Physics from Göteborg University in 1996 after computational studies on the electronic and structural properties of metal clusters. At Chalmers, he is presently the head of the Division of Chemical Physics, and his group is working within computational catalysis and surface science. The work is mainly directed towards the development of kinetic models based on density functional theory calculations.
For further information, please contact: Matthias.vandichel@ul.ie