Capturing CO2 from flue gases of point sources like large industrial plants and transforming it into chemical building blocks (light olefins, aromatics,…) or fuels is a promising technology to aid in the road to a CO2-neutral economy. Bifunctional catalysts consisting of a metal oxide and an acid zeolite are currently being developed to selectively convert CO2 into chemicals. Since these catalytic systems are typically characterized by a broad product distribution, overcoming product selectivity limitations is one of the major challenges in this area. This research project will focus on the conversions taking place in the zeolite part of the catalyst which ultimately determines the product range. Zeolites have a well-proven track record as shape selective catalysts, however, their role in bifunctional catalytic systems is not fully understood. The goal of this project is to elucidate strategies to enhance the light olefin selectivity of the CO2-to-chemicals conversion by selecting dedicated zeolite topologies, altering the operating conditions or modifying the active sites of the catalyst. In particular, state-of-the-art molecular simulations will be carried out to gain insight into the complex reaction mechanism at conditions mimicking as closely as possible actual operating conditions. As part of this project, new models will also be necessary to properly account for all interactions between the active sites of the zeolite framework and the complex reactant mixture.