In this CAREER award, funded by the Chemical Structure, Dynamics and Mechanisms (CSDM-A) Program of the Division of Chemistry, Professor Anastassia Alexandrova of the University of California - Los Angeles and her team are investigating the potential of sub-nano-sized clusters of platinum and palladium clusters, doped with other atoms, to be used as catalysts in chemical reactions. Catalysis is important to the chemical industry in providing efficient, low-energy methods for chemical synthesis. The young researchers working on this project will receive in-depth training in state-of-the art computational methods.
Professor Alexandrova and her research group will use first-principle calculations and multi-scale methods to probe the chemical bonding and reactivity in small transition metal clusters, both free and bound to surfaces. The results from this project will help develop a better understanding of any reactivity rules for these small clusters, guiding work of experimentalists in developing improved catalysts. Computational results for gas-phase clusters will be compared with experimental results. The computational methods should find applications in other condensed-phase systems.
