Model development for heterogeneous catalytic reactors
Research Project, 2012 – 2014

Detailed kinetic models aim to describe the rate of all elementary processes in a catalytic reaction. The key advantage with these models is that they form a more reliable basis on which to build even more complete and accurate models of catalytic reactions. An objective of this project is to develop methodologies to use kinetic models as a tool for exploring reaction mechanisms. Model predictions of unobservable variables could be used to propose effective experimental designs focused on investigating the significance of proposed reaction pathways or the function of catalyst components. In addition parameter estimates from other modelling techniques, on the atomistic scale, can be better utilized in kinetic models. With the approach envisioned in this project, a kinetic model would become a ?prototype? of our understanding of a reaction mechanism that evolves by integrating experimental observations and knowledge from other related modelling. However, methods are also needed to reduce these complex kinetic models, consisting often of competing reaction pathways and different rate-determining steps, into simpler forms appropriate for process design and control. Modelling studies in the proposed research will be based primarily on the selective catalytic reduction of NOx, but will share common goals with parallel projects dealing with diesel oxidation catalysts and the catalytic reforming of fuels.


Derek Creaser (contact)

Chemical Reaction Engineering

Muhammad Mufti Azis

Chemical Reaction Engineering

Hanna Härelind

Applied Surface Chemistry


Swedish Research Council (VR)

Project ID: 2011-3926
Funding Chalmers participation during 2012–2014

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