Presentation by Ainara Nova on computational inorganic and bioinorganic chemistry in Berlin, Germany

Presentation at Humboldt University of Berlin, Germany in August, 26th 2025:

• The 7th Quantum (Bio-) Inorganic Chemistry Conference

Abstract

The abstract of the talk given by Nova, entitled: 

“From homogeneous to single-atom heterogeneous catalysis in C-H bond activation reactions”, is the following:

Immobilizing well-defined molecular catalysts on solid supports, such as metal-organic frameworks (MOFs), is a promising strategy to merge the benefits of homogeneous and heterogeneous catalysis. To fully leverage the benefits of supported catalysts, we need a better understanding of how the reactivity of flexible, isolated active sites in solution is altered when they are immobilized in a rigid, confined environment where mass transfer is a limiting factor. Computational methods, combined with experiments, can assist in gaining this understanding.

Our group is using this strategy to develop efficient and selective single-atom heterogeneous catalysts for hydrogenation and C-H bond oxidation reactions.1-5 In these studies, we have compared the reactivity of homogeneous catalysts, including Cu-biomimetic systems, with related or analogous single-atom heterogeneous catalysts. Computational methods have been employed to both understand the observed reactivity and support the characterization of the active sites. This presentation will summarize our key findings, revealing the specific changes in reactivity and the factors that may cause them.

References

[1] Cao, N.; Castro, A. C.; Balcells, D.; Olsbye, U.; Nova, A. Inorg. Chem. 2024, 63, 23082.

[5] Denjean, A. E. F.; Nova, A.; Balcells, D. ACS Catal. 2024, 14, 11332.

[2] Aunan, E.; Finelli, V.; Prodinger, S.; Cao, N.; Garetto, B.; Deplano, G.; Signorile, M.; Borfecchia, E.; Lillerud, K. P.; Nova, A.; Bordiga, S.; Olsbye, U. J. Catal. 2024, 438, 115722.

[3] Garetto, B.; Cao, N.; Finelli, V.; Aunan, E.; Signorile, M.; Olsbye, U.; Bordiga, S.; Nova, A.; Borfecchia, E. J. Phys. Chem. C 2025, 129, 3570.

[4] Centrella, B.; Pupo, R. C. S.; Rasheed, M. A.; Nejrotti, S.; Garetto, B.; Finelli, V.; Cao, N.; Bonomo, M.; Barolo, C.; Borfecchia, E.; Signorile, M.; Bertinetti, S.; Szilágyi, P. Á.; Nova, A.; Olsbye, U.; Bordiga, S. ChemSusChem 2025, 18, e202500149.