The presentation with the following abstract focused on:
The design of homogeneous and heterogeneous catalysts for hydrogenation reactions using computational methods and microkinetic modelling
The design of catalysts to achieve an efficient CO2 hydrogenation reaction under mild conditions is a dynamic area of research. While many studies focus on heterogeneous catalysis, molecular homogeneous catalysts have some advantages. These include the convenience of single active sites, simplifying the identification of reaction mechanisms, and the ability to finely tune the electronic and steric properties of active sites through a diverse range of ligands. Furthermore, mechanistic insights gained from homogeneous systems can often inform the design of heterogeneous catalysts.[1]
Figure. Schematic representation of some of the catalysts included in the presentation.
In this presentation, I discussed our efforts to elucidate the mechanisms of CO2 hydrogenation reactions using advanced computational methods integrated with experimental data.[2-5] The inherent complexity of these systems often requires the use of microkinetic models, enabling the extraction of the critical information needed for rational catalyst design.[4-5] We also explored the potential of data-driven approaches in this context and examine the transferability of identified reaction mechanisms to heterogeneous catalytic systems.[6-8]
Presentation at the University of Bern, Bern, Switzerland. July, 17th 2025:
References
Aireddy, D. R.; Ding, K. ACS Catal. 2022, 12, 4707. [2] Hong, W.; Luthra, M.; Jakobsen, JB.; Madsen, MR.; Castro, AC.; Hammershøj, HCD.; Pedersen, SU.; Balcells, D.; Skrydstrup, T.; Daasbjerg, K.; Nova, A. ACS Catal. 2023, 13, 3109.[3] Luthra, M.; Castro, A.; Balcells, D.; Daasbjerg, K.; Nova, A. ACS Org. Inorg. Au 2025, 5, 26.[4] Liu, J.; Rama, R. J.; Cordero-Lanzac, T.; Safy, M. E. A.; Franke, R.; Nova, A. ACS Catal. 2025, 15, 5113. [5] Safy, M. E. A.; Rama, R. J.; Both, N. F.; Junge, K.; Beller, M.; Nova, A. ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-wgxdt. [6] Morán-González, L.; Burnage, A. L.; Nova, A.; Balcells, D. ACS Catal. 2025, 15, 9089. [7] Denjean, A. E. F.; Nova, A.; Balcells, D. ACS Catal. 2024, 14, 11332. [8] Denjean, A. E. F.; Balcells, D.; Nova, A. ChemRxiv 2025, DOI: 10.26434/chemrxiv-2025-jcs3s.