Stamatakis Research Group

Multiscale Computational Catalysis & Materials Science

Multiscale modelling in catalysis.

Departmental Research Themes

  • Catalysis. Research within the Catalysis theme focuses on developing and understanding new catalytic processes for the manufacturing of societally important products, materials and chemicals more efficiently and with higher precision, reducing by-products and waste. In this context, our group employs theory and simulation to understand catalytic activity at a fundamental level and predict promising catalytic structures.
  • Kinetics, Dynamics and Mechanism. The Kinetics, Dynamics and Mechanism theme aims at understanding chemical transformations at the quantum and molecular level. We are involved in the application of quantum chemistry methods, such as density functional theory, to elucidate the molecular mechanisms of chemical reactions, towards modelling the kinetics thereof with higher-scale methods.
  • Theory and Modelling in the Chemical Sciences. The Theory and Modelling in the Chemical Sciences theme revolves around the development of theoretical and computational modelling approaches, which play an increasingly central role in the chemistry and its many vibrant interfaces with physics, materials science and biology, wherein lie some of the most challenging problems in contemporary science. Thus motivated, our group develops kinetic Monte Carlo (KMC) approaches and software for the detailed investigation of reactions on heterogeneous catalysts, in synergy also with the Catalysis and the Kinetics, Dynamics and Mechanism research themes.
  • Energy and Sustainable Chemistry. The Energy and Sustainable Chemistry theme encompasses activities that inform scientific strategies and underpin clean and green, sustainable chemical technologies that improve our environment and mitigate climate change. In this context, we are studying a variety of catalytic transformations relevant to gaseous emissions control technologies, CO2 utilisation, or biomass conversion to fuels and chemicals.

Centres and Consortia

ReaxPro logo.
  • ReaxPro. Funded by the European Union’s Horizon 2020 programme, ReaxPro is a consortium of 10 partners in 6 European countries that aims at upscaling academic software tools for reactive materials and process modelling (EON, Zacros, CatalyticFOAM) into easy-to-learn, user-friendly, interoperable software that is supported and well documented. These tools will be further integrated with commercial software (Amsterdam Modeling Suite) into an industry-ready solution. To fully reach the target technology readiness level of 7, ReaxPro has partnered with translators and industry for validation and demonstration in pilot- and industrial-scale use cases.
  • UK Catalysis Hub logo.UK Catalysis Hub. The UK Catalysis Hub endeavours to become a leading institution, both nationally and internationally, in the catalysis field and acts to coordinate, promote and advance the UK catalysis research portfolio. Our group is involved in the Catalyst Design Theme of the Hub, led by Prof. Richard Catlow.