.jpg)
Ainara Nova gave a keynote lecture at the mini-symposium organized on May 16 by the Collaborative Research Center 1333 on Molecular Heterogeneous Catalysis in Confined Geometries.
Reactivity changes and Computational methods
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.
Abstract
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, the adsorption of the products on the active sites, and the CO2 hydrogenation pathway. In all cases, resolving the complexity of the underlying reaction mechanisms required the synergic use of experiments and computations.
For more information
Refer to the website: https://minisymposium.crc1333.de/
- Place of the conference: Max Planck Institute for Solid State Research, Germany.
- Organization: Collaborative Research Center 1333.