Challenges in the Modelling of Heterogeneous Catalysis

The research activities of the group focus on using molecular modelling to investigate heterogeneous catalysts by using state-of-the-art techniques and methodologies and pushing them to their limits, in order to be closer to the ultimate goal of developing new heterogeneous catalysts based on rational design. In particular, we use static and dynamic first principles calculations as well as machine learning and multiscale modelling approaches to learn how complex heterogeneous catalysts work from the atomic level until the macroscale. The group is also interested in the simulation of homogeneous-catalyzed reaction involving transition-metals.

Research lines

  1. Development of descriptors of the reactivity of pure metals, alloys and nanoparticles
  2. Dry Reforming of Methane

  3. CO2 Hydrogenation to Methanol by Supported promoted Cu nanoparticles
  4. Fischer-Tropsch Synthesis
  5. Development of new models for well-defined single site catalysts on metal oxides and study of their reactivity towards the upgrade of hydrocarbons
  6. Homogeneous Catalysis