Mercedes Boronat Zaragozá, ITQ - Universitat Politècnica de València, Spain

Mercedes Boronat Zaragozá obtained her PhD in Chemistry in 1999 at the University of Valencia. She joined the Institute of Chemical Technology (ITQ) with a post-doctoral grant (1999-2001). Junior Researcher in CEAM Foundation (2001-2003) and Laboratory Research Technician at the ITQ (2003-2007). At present she is a Tenured Scientist of the Spanish National Research Council (CSIC).

Her work focuses on the theoretical study of reaction mechanisms, mostly heterogeneous catalyzed reactions. This includes modeling, by means of quantum chemical methods, the electronic and structural properties of the solid catalysts (zeolites, metallic clusters, nanoparticles and surfaces, metal oxides, etc.), the interactions between catalyst and reactants, and the identification and characterization of the active sites involved in each reaction step, with the aim of developing efficient catalysts. The reactions studied include acid catalyzed reactions of hydrocarbons, selective hydrogenations and oxidations catalyzed by metals, and C-C bond forming reactions catalyzed by metals and metal oxides. In the last years, her research is devoted to understand the exceptional electronic and chemical properties of sub nanometer metal clusters, in order to tune these properties and enhance their catalytic performance.

She has published more than one hundred scientific papers in international journals, is co-author of three patents, and has participated in research projects in collaboration with companies like BP, Repsol-YPF and Solvay.

Keynote: Computational Modelling of Heterogeneous Catalysts: Copper Single Atoms and Subnanometric Clusters

One of the main current challenges for the chemical industry is to develop new catalysts for more efficient, environmentally friendly and less energy demanding processes. To achieve this objective, a detailed knowledge of the reaction mechanism and of the chemical nature of the active sites that participate in each elementary step of the global process is needed. Computational modelling has become a fundamental tool to understand the interaction between reactant molecules and solid catalysts, and to assist in the identification of the species that catalyze both the desired steps and the undesired pathways leading to byproducts. The information provided by computational studies is particularly relevant when the catalytically active species are isolated atoms or small metal clusters composed by a few atoms, whose accurate characterization by experimental techniques is really challenging. Selected examples on selective oxidation reactions using subnanometric copper clusters and on the selective catalytic reduction of nitrogen oxides using Cu-exchanged zeolites will be presented.
Updated on October 20, 2021