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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 sintering. The group employs a range of computational tools to simulate the physical and chemical properties of materials with a particular 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 enables them to model specific requirements of temperature and species concentrations, including the catalyst composition and morphology. Hence, providing light to the structure-activity-resilience relationships under a broad range of reactor conditions.

Themes & Topics

The main focus is to develop new and efficient energy technology while embracing environmental security and a circular economy. Notably, we are interested in:

In the quest to gain an understanding of these aspects, we evaluate the balance between kinetics and thermodynamics, relying on multi-scale computational technologies to simulate reactor conditions. The application of computer methodologies such as ab-initio, quantum mechanics/molecular mechanics simulations and polarizable continuum models provides easy control of the parameters affecting the processes leading to an atomic level understanding of the process. 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.

Software Development

The research group also embraces the development of software to maximise the outputs from computer simulations and their impact. The main developments are in topics like (accessible from GitHub):

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