Catalytic activity from first principles

Research Project, 2017 – 2020

The project will develop and use advanced theoretical techniques to explore catalytic properties of oxides and nanostructured materials. The aim is to design predictive multiscale models for reaction kinetics where the performance of a catalyst is calculated from the electronic structure. The effort extends state-of-the-art methods by including the complexity of surface mediated adsorbate interactions, finite size effects and structural dynamics. The basis of the project is electronic structure calcalculations within the density functional theory. The quantum mechanical results will be used to construct kinetic models for catalytic reactions. Such models enable direct comparisons to experiments and, ultimately, the design of catalytic materials. One novel part of the project is the development of first principles based kinetic models for oxide surfaces and nanoparticles. This is systems where conventional mean-field approaches for reaction kinetics fail. Another novel aspect is the use of <em>ab initio</em> molecular dynamics. This is an important extension of static calculations as the flexible character of active sites recently has been stressed for nanoscaled systems. The project targets key issues within heterogeneous catalysis as technical catalysts generally consists of nanometer sized metal particles dispersed on oxides. The new methodology will be used to explore reactions that are crucial for sustainable energy systems within the areas of emission control and renewable fuels.