Atomistic Design of Catalytic Materials
Recent advances in the understanding of nano-catalysis and oxide surfaces open novel routes for catalyst development. The catalysts functionality is tuned not only by material composition but also by particle size and shape (which could be varied by the interaction with the support) as well as the dimension and shape of the oxide. This is parameters that augment the conventional catalyst design possibilities via alloy formulations and additives. In the proposed project, we will study fundamental processes in heterogeneous catalysis and explore different design possibilities by the use of electronic structure calculations. The ultimate goal is to propose catalysts with enhanced performance within environmental catalysis. The project is a scientific challenge as oxides and metals simultaneously have to be described with high accuracy. Because of the spurious electron delocalization in standard density functional theory calculations. Moreover, as materials properties are determined by the structure, the flexibility of nano-scaled systems adds computational complexity. The project has strong links to experimental activities at synchrotron facilities and the Competence Centre for Catalysis at Chalmers. Connection to experiments are besides direct comparisons of electronic and geometrical structure done by evaluation of spectroscopic signatures and first principles based kinetic modeling.