In recent years, biomass has received a lot of attention as a promising alternative feedstock to mitigate our dependence on crude oil. Currently, research interests are mainly focused on lignocellulose, i.e., the fibrous, non-edible parts of plants. Lignocellulosic feedstocks are the most abundant and do not interfere with food production. This proposal focuses on the selective catalytic conversion of carbohydrates in lignocellulose into platform chemicals. To make largescale deployment of these conversion processes economically viable, highly active and selective catalysts are required. Brønsted and Lewis acid zeolites have shown great potential to replace less
efficient homogeneous catalysts. Detailed insights in the underlying reaction mechanisms are very helpful for the selection or design of optimal catalysts, but these are still lacking for many biobased processes. Molecular modeling has matured to a level where catalytic reactions occurring inside the pores of a zeolite material can reliably be studied. In this project, different computational techniques will be used to elucidate the adsorption of typical molecules encountered during carbohydrate conversion, and their conversion catalyzed by different types of Brønsted and Lewis acid sites. The production of lactic acid from monosaccharides is used as a case study, but the research is also relevant to similar reactions occurring in other processes, e.g., conversion of sugars to HMF and levulinic acid.