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

  • 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!
  • 25/06/2021: Our collaborative paper on “First-principles design of a single-atom–alloy propane dehydrogenation catalyst” is now published online in Science magazine. Warm congratulations to Romain, Julia and all the contributors of this excellent work at Tufts University, the University of Cambridge and the University of California, Santa Barbara! The paper is featured on news releases from Tufts University as well as UCL, and highlighted in This Week in Science.
  • 23/06/2021: Congratulations to Sharath for his first PhD research paper titled “DFT Benchmark Studies on Representative Species and Poisons of Methane Steam Reforming on Ni(111)”, which is now published online in Physical Chemistry Chemical Physics. Great fundamental work on an important industrial problem!
  • Cover art for the June 2021 issue of Catalysis Science & Technology. 08/06/2021: Our paper titled “The Catalytic Decomposition of Nitrous Oxide and the NO + CO Reaction over Ni/Cu Dilute and Single Atom Alloy Surfaces: First-principles Microkinetic Modelling” is featured in the front cover of Catalysis Science & Technology. Congratulations, Kostas!
  • 25/05/2021: Our recent collaborative paper with the Sykes lab on “Mechanistic insights into carbon–carbon coupling on NiAu and PdAu single-atom alloys” is now published online in The Journal of Chemical Physics. Congratulations to Romain and all the contributors of this work!