Computation for Applied Catalysis Workshop

Computation for Applied Catalysis Workshop
Monday 10 – Wednesday 12 March 2025 

Computational modelling at the molecular level is now widely used in all areas of catalytic science. Modelling tools allow us to develop a detailed understanding of catalysis at the molecular level, including structural and mechanistic aspects. 

Calculations can be used to show how changes in composition and structure lead to changes in product distribution. Computational chemistry tools are used to guide and interpret experiment and have a growing predictive role; they are also increasingly linked to modelling at different scales. 

This workshop will bring together computational catalytic scientists working in different areas of catalytic science and using a range of techniques, with experimentalists working in materials characterisation and catalytic testing. It will provide a forum to review and discuss technical developments and experimental challenges. The aim of the meeting is to promote interactions and collaborations between both computational catalytic scientists and between computation and experiment.

The meeting will have 4 thematic sessions

•    Catalysis for C1 Chemistry: Carbon Dioxide, Methane, Methanol
•    Catalysis for Nitrogen Chemistry
•    Experimental Characterisation of Catalytic Materials, Catalytic Testing and Kinetics
•    Applications of Microporous Materials in Catalysis