Our Mission
The energy problem, environmental and health issues, as well as the recent economic struggles pose major challenges for current societies. Catalysis and materials science can play a major role in overcoming such challenges with the engineering of tailored materials suitable for applications such as the conversion of renewable feedstocks into chemicals and fuels, the storage of hydrogen, or the utilisation of CO2. Such applications are key in the development of efficient technologies and the improvement of the quality of life.
Our research efforts aim towards obtaining a fundamental understanding of the underlying physico-chemical processes during catalysis and materials synthesis. We develop and use multiscale computational methods to model, simulate and predict the properties of materials for desired applications.
Latest News
- 05/02/2025: Our paper titled “Tackling the Temporal Stiffness of Kinetic Monte Carlo Simulations of Well-Mixed Chemical Systems via On-the-Fly Scaling and Cost-Error Optimization” is now openly available in The Journal of Physical Chemistry A. Congratulations, Giannis!
- 03/02/2025: Our paper titled “First-Principles Kinetic Monte Carlo Simulations for Single-Cluster Catalysis: Study of CO2 and CH4 Conversion on Pt/HfC” is now openly available in ACS Catalysis. Congratulations, Hector!
- 01/01/2025: Our collaborative paper with the Profs Gianfranco Pacchioni and Giovanni Di Liberto, titled “Hydrogen complexes on single-atom alloys: A combined DFT — Kinetic Monte Carlo study” is now available in Surface Science. Congratulations to Emanuel, who did this work during his visit to Oxford!
- 01/12/2024: Hector leaves our group to join the group of Aleix Comas-Vives at TU Wien as an ESPRIT fellow. Congratulations, Hector, and all the best in your new role!