Heterogeneous catalysts have been historically developed by empirical, qualitative methods. Only in the last few years, with the converging progress of computational chemistry, surface science and nanoscience, have we begun to fill the gap in knowledge between catalysts’ material properties and their chemical function. These advances may allow us to one day reach the ambitious target of designing catalysts with predictable reactivity. Development of new catalysts from first principles can yield new, cheaper materials with higher activity than that of the commercially available ones.
This project aims to achieve this goal by testing bimetallic (core-shell or alloy) catalysts predicted by DFT calculations, as well as to understand the intermediate steps of development and characterization. Studies on the growth of model single crystals and structured nanoparticles, their adhesion onto a porous support, and their characterization by physical, spectroscopic and chemical techniques, are key to developing the detailed understanding required for this type of rational catalyst design.