Catalysis: Reactivity and Structure

The goal of this program is to provide an improved understanding of chemical catalysis by elucidating details of the fundamental properties of molecules, surfaces, and their reactions that are critical to catalysis and energy conversion.  Reactivity-structure correlations explored and unraveled by utilization of synchrotron radiation are a key aspect of these studies. 

Nanocrystal of RuS2 on Au(111): STM image (J. Amer. Chem. Soc. 126(2004) 8886.

Complexities stemming from the inherent multi-component aspects of heterogeneous catalysis are explored using both ultra-high-vacuum surface science investigations of well-defined model systems, and powder diffraction and x-ray absorption studies of "real-world" systems. In the former, emphasis is placed on understanding of basic principles of surface reactivity and its control by surface modification, on identification of active sites and full characterization of their electronic and structural properties. X-ray photoemission and absorption spectroscopies at the U7A beamline at the National Synchrotron Light Source (NSLS) are essential to this work. In the latter systems, in situ time-resolved studies of the formation and transformations of supported metal clusters and metal oxides and carbides under catalytic reaction conditions are carried out using our x-ray diffraction facility at beamline X7B.  Quantum-chemical calculations based on density-functional theory are performed to help in interpretation of experimental results and to study basic aspects of catalytic reactions.

in situ reduction of CuO: time resolved  X-ray
 diffraction and X-ray absorption data (J. Amer.
 Chem. Soc. 125 (2003)
 10684.

 

Reaction of SO2 with Ti Metcar: DF calculations
(J. Chem. Phys. 119 (2003) 10895).

Learn more about the Catalysis: Reactivity and Structure Program.

Also learn about Catalysis on the Nanoscale: Preparation, Characterization and Reactivity of Metal-Based Nanostructures.

The Catalysis: Reactivity and Structure Program is supported by the Catalysis and Chemical Transformations Program of the Division of Chemical Sciences, Geosciences, and Biosciences of the Office of Basic Energy Sciences of the Office of Science under contract No. DE-AC02-98CH10886 with the U.S. Department of Energy.

 

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Last Modified: June 28, 2012