Prof. Dr. Ainara Nova Flores
University of Oslo
“Modelling reaction mechanisms on multicomponent porous materials”
Ainara Nova
Hylleraas Centre for Quantum Molecular Sciences and Centre for Material Science and Nanotechnology, Department of Chemistry, University of Oslo, 1033 Blindern, Oslo, 0315, Norway
The possibility of immobilizing well-defined molecular catalysts on solid supports, in particular metal-organic frameworks (MOFs), is a promising strategy to merge the benefits of homogeneous and heterogeneous catalysis. This approach requires a better understanding of how reactivity changes when moving from the homogeneous to the heterogeneous phase. Computational methods can assist in gaining this understanding. However, the multi-component nature of these materials presents some methodological challenges.
In this presentation, I will present how our group approaches these challenges using some examples involving functionalized Zr-based UiO MOFs. The system we have studied in more detail is the hydrogenation of CO2 on a Pt nanoparticle encapsulated in the UiO-67 MOF. The study of this system required multiple computational models to understand the catalyst activation,1 the adsorption of the products on the active sites,2 and the CO2 hydrogenation pathway.3 In all cases, resolving the complexity of the underlying reaction mechanisms required the synergic use of experiments and computations.
References
[1] E. S. Gutterød, A. Lazzarini, T. Fjermestad, G. Kaur, M. Manzoli, S. Bordiga, S. Svelle, K. P Lillerud, E. Skúlason, S. Øien-Ødegaard, A. Nova, U. Olsbye, J. Am. Chem. Soc. 142, 2020, 999.
[2] E. S. Gutterød, S. H. Pulumati, G. Kaur, A. Lazzarini, B. G. Solemsli, A. E. Gunnæs, Ch. Ahoba-Sam, M. E. Kalyva, J. A. Sannes, S. Svelle, E. Skúlason, A. Nova, U. Olsbye J. Am. Chem. Soc. 142, 2020, 17105.
[3] S. H. Pulumati, D. K. Sannes, Ch. R. Jabbour, L. D. B. Mandemaker, B. M. Weckhuysen, U. Olsbye, A. Nova, and E. Skúlason, ACS Catal. 2024, 14, 1, 382–394.
Ainara Nova obtained her PhD in Chemistry at the Autonomous University of Barcelona, Spain, in 2008. After two postdoctoral positions in France and Spain, in 2012 she moved to her current location at the University of Oslo, where she was promoted to Research Professor in 2023.
She leads a research group working on the computational study of reaction mechanisms in homogeneous and MOF-based heterogeneous catalysis. Her group plays an active role in several CO2 conversion projects funded by the Research Council of Norway, the EU and the NordForsk.
