The colloquium is arranged within the framework of the EU ITN project CHASS. The presentations will highlight examples of different materials and reactions and discuss how computational catalysis can be used in combination with experiments to advance the understanding of catalytic reactions.
Overview
- Date:Starts 27 October 2023, 09:00Ends 27 October 2023, 16:30
- Location:Kollektorn, MC2 building
- Language:English
Program
9.00 Enrico Tronconi, Milano
“Assessing the NH3-SCR redox chemistry over Cu-CHA catalysts via the synergy of transient kinetic analysis and computational methods”
9:30 Ivo Filot, Eindhoven
“Multiscale modelling of the Fischer-Tropsch reaction”
10.00 Minttu Kauppinen, Jyväskylä
“Bridging experimental and computational insights for bulk and surface characterization of metal oxides”
10.30 Coffee
11.15 Felix Studt, Karlsruhe Institute of Technology
“DFT & kinetic modeling of the methanol to olefins process”
11.45 Michael Odelius, Stockholm University
“Chasing Transient Chemical Species with Molecular Dynamics Simulations and Time-resolved X-ray Spectroscopy.”
12:15 Lunch
13.30 Christian Reece, Harvard
“Non-Steady State Validation of Kinetic Models for Ethylene Epoxidation
over Silver Catalysts”
14.00 Mie Andersen, Aarhus University
“Machine learning and atomistic modelling for CO2
hydrogenation catalysis”
14.30 Rasmus Svensson, Chalmers
“Direct H2O2 formation over PdAu nanoparticles”
15.00 Coffee
15.30 Uta Hejral, Chalmers
“High energy surface x-ray diffraction study of nanoparticle model catalysts at work”
16.00 Anders Hellman, Chalmers
“Exploring Advanced Catalysts for Ethylene Epoxidation: A First-Principles Approach”
16.30 Summary and End of Colloquium
Program with the lecture abstracts
Local organizers
Shivangi Singh, Joachim Bjerregaard, Henrik Grönbeck
