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April 14, 2004


Dr. Karl Sohlberg
Department of Chemistry
Drexel University
"Complex catalytic materials: insights from first-principles calculations"

Abstract.  A detailed atomic-scale understanding of the structure and dynamics of complex catalytic materials would be invaluable to guide tailoring and engineering of improved catalysts. Our research seeks this understanding through application of first-principles calculations. For example: the application of first principles calculations has resolved decades of controversy over the structure of the catalytic aluminas. Results will also be presented that show how subtle changes in the bulk defect distribution have major impact on the surface chemistry of these materials. The application of first-principles-based kinetics calculations to study phase transformations in these materials will also be demonstrated, with implications for influencing the major industrial problem of loss of catalyst support porosity due to sintering. Time permitting; the talk will address another important class of catalytic materials, the dioxides of platinum. It will be shown how first-principles-based thermodynamics and first-principles-based kinetics may be combined to reveal the relationships among the phases of this system and resolve several other longstanding fundamental questions.

Karl Sohlberg is an Assistant Professor and DuPont Young Professor in the Department of Chemistry at Drexel University, (Philadelphia, PA). His broad research area is theoretical and computational materials chemistry, with specific research programs in complex catalytic materials and molecular nanodevices.

Vanderbilt University