Metals can help to solve environmental challenges through the development of more efficient processes.

The conversion of low economic value molecules (pollutants) present in Nature into high value products (e.g. fuels) is one of the main goals of research towards a clean environment. Alternatively, research can focus on the development of more efficient industrial processes that reduce the amount of pollutants released into the environment. The Inorganic and Theoretical Chemistry group at Centro de Química e Bioquímica (FCUL) combines complementary experimental and computational approaches to help solve these issues.  We develop transition metal derivatives (molecules, porous solids, nanoparticles) to obtain new homogeneous and heterogeneous catalysts, aiming to improve selectivity, namely enantioselectivity, in industrially relevant reactions. We use co-ordination chemistry to produce molecules with functional architectures, as well as materials for CO₂ activation and reduction (chemically and electrochemically). Computational studies, based on several methodologies, allow us to understand our experimental results and to predict properties and reactivity that will direct the synthetic approaches.

Molecules and materials for CO₂ activation and conversion

Carbon dioxide is the main greenhouse gas resulting from everyday human activities and its increasing concentration in the atmosphere affects Earth’s delicate energy balance. Known consequences include changes in the energy reaching the Earth, such as alterations in its atmosphere and in
its surface reflectivity. Our group has been developing easily accessible and low cost catalysts, joining the effort to find efficient pathways for carbon dioxide utilisation and recycling, and to obtain products with significant commercial value, such as methanol and methane. We have developed a method to produce both homonuclear and heteronuclear binuclear first row transition metal complexes with fine-tuned architectures. Our catalysts have shown very promising results in the electrochemical reduction of CO₂. State-of-the-art computational studies have assisted us in understanding the mechanism behind this reduction reaction and aided the improvement of catalyst performance.

Molecules and materials for selective catalytic processes

The field of porous solids and nanoparticles is not only very dynamic, but its applications are transversal to many areas of science, ranging from chemistry and physics to medicine. Our group has acquired an extensive expertise in preparing and functionalising these materials, characterised by high surface/volume ratio, which contributes to categorising them, generally, as having high catalytic performance. Special attention has been dedicated to the development of hybrid matrix materials (chiral or achiral) as supports to bind covalently single-site catalysts, which will conjugate high selectivity and easy separation of the products. Catalytic olefin epoxidation has demonstrated that this methodology is successful. Publications from our group evidence highly selective heterogeneous catalytic epoxidation taking place under green conditions, e.g. stoichiometric substrate:oxidant ratio.

Maria José Calhorda
Full Professor
Centro de Química e Bioquímica
+351 217 500 196
mjc@ciencias.ulisboa.pt
http://intheochem.fc.ul.pt

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