Stamatakis Research Group

Multiscale Computational Catalysis & Materials Science

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

  • Cover art for the January 4, 2022 issue of Accounts of Chemical Research.04/01/2022: Our paper titled “One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?” is featured on a supplementary cover of Accounts of Chemical Research. Congratulations, Romain!
  • 20/12/2021: Our paper on transition metal carbide catalysts titled “Atomistic and electronic structure of metal clusters supported on transition metal carbides: implications for catalysis” is now published online in Journal of Materials Chemistry A. Congratulations Hector for this excellent work!
  • 14/12/2021: Our invited perspective article titled “One Decade of Computational Studies on Single-Atom Alloys: Is In Silico Design within Reach?” is now published online in Accounts of Chemical Research. Congratulations Romain, and many thanks to all of our collaborators, who have been onboard with us in this journey of discovery!
  • 15/11/2021: Our collaborative work with the Sykes group on “Tuning the Product Selectivity of Single-Atom Alloys by Active Site Modification” is now published online in Surface Science. Congratulations everyone!