Zacros is already used by numerous researchers for the kinetic modelling of heterogeneous catalytic systems and more. Our team strives to deliver user-friendly, professional quality software that can efficiently carry out demanding simulations. Here you can learn about our ongoing projects, focusing on further development of Zacros.
Photoelectrochemical CO2 Reduction Enhanced by Device Integration and Computational Techniques (GA: 101219185). Project coordinator: Prof. Michail Stamatakis, University of Oxford. Ongoing since 1-Nov-2025. Funded by the European Innovation Council, in the context of European Union’s Horizon Europe programme, PREDICT is a consortium of 7 partners (University of Oxford, UCL, University of Iceland, National Technical University of Athens, Politecnico di Milano, Politecnico di Torino, Toyota Motor Europe) in 5 European countries. The consortium aims at developing methodological approaches and software tools for photo(electro)catalytic (PEC) materials and process modelling, and applying these tools to underpin solar-to-X innovation in collaboration with other consortia funded by the same call (HORIZON-EIC-2024-PATHFINDERCHALLENGES-01-01: Solar-to-X devices for the decentralized prosumption of renewable fuels, chemicals and materials as climate change mitigation pathway).
CBET-EPSRC: Bespoke Porous Catalyst Design via Integrated Stochastic Modelling of Reaction and Transport in Synergy with Experiments (EP/U537019/1). PI: Prof. Michail Stamatakis. Ongoing since 1-Jul-2025, funded by the UKRI and the NSF of the USA, under a lead agency agreement scheme. The consortium involves the University of Oxford, the University of Manchester, and Johnson Matthey as an industrial partner (UK partners), as well as the University of Oklahoma (USA partner), and aims at developing a first-principles reactive transport kinetic Monte Carlo (KMC) approach for the simulation of porous catalytic materials by coupling the graph-theoretical KMC approach with a diffusion KMC. The approach will be benchmarked against experiments and will drive the development of such materials for key applications in sustainable chemicals manufacturing. Applications of interest encompass zeolite-catalysed reactions relevant to biomass valorization, in particular, fructose conversion to hydroxymethylfurfural (HMF), a platform intermediate that can be converted to various other compounds that are key in the manufacturing of biofuels, polymers (plastics), pharmaceuticals, and other valuable products.
If you are interested in supporting or contributing to our development efforts please contact