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Users Week 2009
May 4-6, 2009

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Workshop 6:
Synchrotron Radiation in Chemical Science

Organizers: Karena Chapman (APS), Karen Mulfort (Argonne National Laboratory), Randall Winans (APS)

Date: Wednesday, May 6, 2009

Room: Bldg. 401, Rm. A5000

Applications of synchrotron radiation to problems in chemical science span the breadth of the characterization tools available at the Advanced Photon Source, and often a given chemical conundrum can only be addressed by combining the insights gleaned from several different methods. This workshop will highlight the opportunities for synchrotron-based research in chemical science by demonstrating its relevance in two topical areas of research: metal-organic hybrid materials and catalysis.

Metal-organic hybrid materials

Metal-organic hybrid materials, which include metal-organic frameworks (MOFs) and related supramolecular systems, are an exciting, rapidly expanding area of materials research. This intense current interest is due to both the virtually unlimited variety of materials systems that can be synthesized and the wide range of potential applications afforded by their functional material properties, ranging from gas storage to catalysis to drug delivery. Central to the development of these metal-organic materials and associated technologies is the detailed characterization of new materials and the in-depth exploration of the structure-property relationship. In this endeavor, unsurpassed insights have been gained from the characterization tools available at the APS, which span microcrystallography and structural solution from powder, experiments under non-ambient conditions, small-angle scattering, pair distribution function methods, spectroscopy, and dynamics. As such, synchrotron-based techniques promise to play a decisive role in the advancement of metal-organic hybrid materials.


A grand challenge in energy research is the understanding of the mechanisms and dynamics of catalyzed transformations. Synchrotron X-ray approaches, when combined with other methods, can provide basic insight into these problems. Measurements in reaction environments are necessary but can be difficult because of the complex nature of the catalyst structure, high temperatures and pressures, and multiple reaction phases. A key issue is the characterization of solid catalysts with spatial resolution at length scales from macroscopic to atomic levels. In addition, temporal resolution needs range from fast electron transfer in the pico- and subpicosecond range to reaction rates in milliseconds to seconds. Spectroscopy has been the main tool in these studies and this workshop will explore new approaches in spectroscopy and expand to techniques in scattering.


8:55 – 9:00 Welcome
9:00 – 9:30 Complex Perovskites: Mining the Periodic Table for New Functional Materials
Patrick Woodward, Department of Chemistry, Ohio State University
9:30 – 10:00 Discovering Porous Metal-Organic Framework Materials: From Micro-Crystals to Methane Storage
Shengquin Ma, Chemical Sciences and Engineering Division, Argonne National Laboratory
10:00 – 10:30 A Multi-crystal Approach to Structure Solution and Refinement
Gavin Vaughan, European Synchrotron Radiation Facility
10:30 – 10:45 Coffee Break
10:45 – 11:15 Visualizing Charge Transfers and Structural Changes in Dye-sensitized Solar Cell using Time-resolved X-ray Absorption Spectroscopy
Xiaoyi Zhang, X-ray Science Divsion, Argonne National Laboratory
11:15 – 11:45 Solid State NMR and Pair Distribution Function Studies to Investigate the Changes in Short-range Order in Silicon Anodes
Baris Key, Department of Chemistry, Stony Brook University
11:45 – 1:15 Lunch
1:15 – 1:45 Elucidating Structure-Property Relationships in Functional Metal-Organic Frameworks Using In-situ Synchrotron-based Powder Diffraction
Gregory Halder, Materials Science Division, Argonne National Laboratory
1:45 – 2:15 High-throughput, in situ, and operando XAFS Spectroscopy from the Soft to the Hard X-ray Range
Sven Schroeder, University of Manchester
2:15 – 2:45 The Use of In-situ Synchrotron-based Spectroscopic Methods to Characterize Functional Metal-organic Framework Materials
Carlo Lamberti, Department of Inorganic, Physical and Materials Chemistry, University of Turin
2:45 – 3:15 Coffee Break
3:15 – 3:45 Sulfur Poisoning in Rh, Ni Catalysts for Steam Reforming of Liquid Hydrocarbons
Yongshen Chen, Pennsylvania State University
3:45 – 4:15 In-situ X-ray Scattering and Spectroscopy Studies of Model Nanocatalysts under Realistic Reaction Conditions: A New Approach for Understanding Size/Shape Effects on Catalytic Performance
Sungsik Lee, Chemical Sciences and Engineering Division, Argonne National Laboratory
4:15 – 4:45 Characterization of Photoactive Self-assembled Structures via Solution Small and Wide-angle X-ray Scattering
Josh Vura-Weis, Department of Chemistry, Northwestern University
4:45 – 5:15 Combining Molecular Dynamics Simulations and Solution-Phase X-Ray Scattering to Investigate Conformational Changes
Kristy Mardis, Department of Chemistry and Physics, Chicago State University
5:15 Workshop concludes
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