Catalysis Collaborative Access Team (CAT)
EMSL Project ID
8215
Abstract
An integrated experimental and theoretical approach to a molecular-level understanding of oxide-catalyzed chemical transformationsA fundamental understanding of chemical transformations is needed to enable scientists to address the grand challenge of the precise control of molecular processes by using catalysts. In particular, ideally catalyst design should be able to directly arise from a molecular level understanding of exactly how catalysts function, thereby providing ways to “tune” the catalyst for optimum activity with minimal production of undesirable side-products. Due to recent and rapid advances in experimental catalysis science methodology, computational methods and computing power, a real opportunity presents itself to strongly couple theory and experiment in order to provide profound insights into catalyst behavior enabling the design of new catalysts.
Investigators in the EMSL Catalysis Collaborative Access Team (Cat-CAT) will utilize this approach, taking advantage of unique experimental and computational resources in the EMSL in order to conduct basic and applied research in the area of heterogeneous catalysis. A specific focus of the CAT will be to develop a fundamental understanding of transition-metal oxide (TMO)-catalyzed chemical transformations so that new catalysts can be systematically developed from first principles. The proposed research efforts will endeavor to critically relate the surface chemistry, surface morphology, atom connectivity, and pore dimensions for controlling catalytic activity and selectivity of target acid-base and redox reactions via:
• molecular level simulations of heterogeneous catalysts
• synthesis and characterization of heterogeneous catalysts using methods that provide nanoscale precision in the type, number and distribution of active sites
• performance and detailed kinetics measurements on model and realistic catalytic systems
• the development and testing of new experimental approaches for addressing complex catalysis issues.
Project Details
Start Date
2004-05-21
End Date
2006-10-09
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members