The work in the Multi-Scale Computational Catalysis subgroup is directed towards the development of new techniques for multi-scale (QM/MM) molecular dynamics simulations of chemical reactions in (aqueous) solution. We apply these and other computational methods to understand and improve the catalytic processes involved in the conversion of biomass molecules to useful chemicals.

Converting biomass materials to consumer products, our main topic of study, is a fast growing field, aiming at replacement of the dwindling fossil fuel supply with sustainable resources. The processes involved encompass a wide range of aqueous reactions. Our research focuses on the conversion of glucose to platform chemicals like HMF and levulinic acid, and on the catalytic conversion of lignin. Detailed insights into the complex interplay between the reactants, catalysts and solvents will aid in the development of better conversion processes.

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Monica Barroso obtained her PhD in Photochemistry in 2005, from the University of Coimbra. Since then she as focused her research on the development of photoelectrochemical systems for solar-driven water splitting, as a postdoc in the groups of Prof. Michael Grätzel at EPFL (2006) and Prof. James Durrant at Imperial College London (2009). In October 2012, she joined the University of Utrecht as Assistant Professor at the Inorganic Chemistry and Catalysis group.

The amount of sunlight reaching the Earth’s surface every day has the potential to supply the current global energy consumption needs. Progress in solar energy technologies, particularly those targeting the production of chemical fuels, is key to guarantee long term solar energy storage and the possibility of gradually replacing fossil fuels in many day-to-day activities. The Solar Photochemistry & Catalysis group is mainly focused on the development of photo(electro)chemical (PEC) devices for the synthesis of H₂ and hydrocarbon fuels from the solar-driven splitting of water and reduction of CO₂. Our work involves the synthesis and characterisation of new electrocatalyst and photoelectrode materials. The rational design of such materials is based on the detailed understanding of the roles of light absorption, charge transport, and catalysis processes, on the overall performance of PEC devices. In particular, in-situ and time-resolved spectroscopies are used routinely to provide accurate time- and space-resolved physical and chemical description of solid interfacial regions in multicomponent photoelectrochemical systems.

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