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Presentation at Institut d’Estudis Catalans, Barcelona, Spain in July, 17th 2025:
Abstract
The presentation with the following abstract focused on the use of computational methods and microkinetic modelling in homogeneous catalysis:
I learnt the art of modelling catalysis using computational methods during my PhD at the Autonomous University of Barcelona with Agustí Lledós and Gregori Ujaque. Since then, the development of computational methods and the increase of computational capabilities have allowed the use of more realistic models to describe chemical systems.
The accessibility to accurate energies for medium-sized metal-organic complexes has enabled building microkinetic models that can reproduce the time evolution of reactant, intermediates, and product concentrations over time in highly complex reaction networks.[1] These models provide rich information, such as the catalyst resting state or the kinetically and thermodynamically determining steps, which can be used to design more active, selective, and robust catalysts. While this way of modelling reactions has many advantages, it still has some drawbacks.
In this presentation, I will show some examples from our group that utilize this approach and discuss our strategies for overcoming these challenges.[2]
References
[1] R. J. Rama, A. Nova, M. C. Nicasio, ChemCatChem 2024, 16,e202400224.
[2] (a) R. J. Rama, C. Maya, F. Molina, A. Nova, M. C. Nicasio, ACS Catal. 2023, 13, 3934. (b) J. Liu, R. J Rama, T. Cordero-Lanzac, M. EA Safy, R. Franke, A. Nova, ACS Catal. 2025, 15, 5113. (c) M. EA Safy, R. J. Rama, N. F. Both, K. Junge, M. Beller, A. Nova, DOI: 10.26434/chemrxiv-2025-wgxdt.