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.
- 11/10/2021: Our collaborative paper on “Periodic Trends in Adsorption Energies around Single-Atom Alloy Active Sites” is now published online in The Journal of Physical Chemistry Letters. Congratulations to Julia for leading this excellent fundamental work, as well as to all the contributors!
- 06/10/2021: We have just released Zacros 3.01, which implements the Time-Warp algorithm for distributed kinetic Monte Carlo simulations of catalytic surfaces. Congratulations to all the programmers and contributors who made this possible!
- 31/08/2021: We have coupled the Time-Warp algorithm with the Graph-Theoretical Kinetic Monte Carlo framework for massively parallel simulations of catalytic kinetics! Our paper on this work is now available online in Computer Physics Communications. Congratulations to every member of the team for the excellent work!