Roldan Research Group

Alberto Roldan Research Group

Dr Roldan's research group is part of the Cardiff Catalysis Institute (CCI) at the School of Chemistry of Cardiff University. His group aims to understand the dynamism of surface processes that underlie phenomena such as catalysis and corrosion. The group employs a range of computational tools to simulate physical and chemical properties of materials with a special interest in heterogeneous catalysts. The combination of multi-scale modelling allows to include macroscopic working conditions minimising the gap simulation-experiment. For instance, the use of micro-kinetic simulations allows them to model specific conditions of temperature and species concentrations, including the catalyst composition and morphology, hence, providing light to the structure-activity-resilience relationships under a large range of reactor conditions.

Themes & Topics

The main interest for our work is to develop new and more efficient energy technology while tackling environmental security and circular economy. Particularly we are interested in:

  1. Clean generation of hydrogen
  2. Materials Design
  3. Nanostructures resilience
  4. Biomass Conversion
  5. Capture and utilization of CO2

In the quest to gain the understanding of these aspects, we evaluate the balance between kinetics and thermodynamics relaying on multi-scale computational technologies to simulate reactor conditions. These have demonstrably led to reductions in development costs, shorter time-to-market, and the design and development of more efficient materials as presented by the Materials Genome Initiative. The application of computer methodologies such as ab-initio, quantum mechanics/molecular mechanics simulations and polarizable continuum models provides an easy control of the parameters affecting the processes leading to an atomic level understanding of the process.