Plenary lecture by Ainara Nova at the second theoretical and computational meeting organised by the Catalan Society of Chemistry

Conferance: January, 26th 2025 at Institut d’Estudis Catalans, Barcelona, Spain):

• 2a Reunió de Química Teòrica i Computacional

The abstract of the talk 

Given by Nova, translated from Catalan, is the following:

Hydrogen has established itself as the clean chemical fuel and reagent of the future, but it still faces some challenges, such as being produced and stored in a sustainable manner. One way to improve its storage is to use it to hydrogenate CO₂ to form methanol. 

The success of this strategy, however, depends on improving the catalysts that perform this reaction in a reversible manner. Most homogeneous and heterogeneous hydrogenation catalysts are formed by bifunctional active centers that combine Lewis acids and bases. Therefore, it is important to understand and control the functioning of these active centers.

In this presentation, I introduced the work that our group was doing to understand these reactions and design more sustainable catalysts using DFT calculations and microkinetic models. This included the study of CO₂ hydrogenation with a bifunctional molecular catalyst, known as Ru(MACHO), and earlier studies using Fe and Mo. Next, I explained the strategy we were  developing to design new catalysts of this type using machine learning and how to transfer this knowledge to heterogeneous catalysis.