Catalysis - Quantum Chemistry

Goals | Introduction | Participants | Methods | Results | Acknowledgements

 

Two additional pages on our catalysis work can be found here and here.

 

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Goals:

To understand something

 

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Introduction:

Nitrogen Oxide is a major pollutant present in the exhaust gases from the automobiles and a cause of major concern to environmentalists. Conversion of NO to gases like N2 is currently a hot topic of research. Cu ions exchanged into zeolites like ZSM-5 show high catalytic activity for the decomposition or selective reduction of NO to N2. Unfortunately, very little is known about the mechanism by which this conversion takes place. Hence, we have begun our work by developing a gas flow model to predict the changes in gas composition along the catalyst bed for the direct decomposition of NO using the reaction mechanism proposed. Subsequently, we would determine the reaction mechanism for the selective reduction of NO with NH3.

 

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Participants:

Debasis Sengupta - Arizona State University
Bryan Goodman - University of Illinois at Urbana-Champaign
Rampi Ramprasad - University of Illinois at Urbana-Champaign
Ken Haas - Ford Motor Company
Bill Schneider - Ford Motor Company
Dr. Jim Adams - Arizona State University

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Methods:

We will ...


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Results, Publications and Presentations:

lots and lots...include list of publications

 
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Acknowledgements:

 

DOE US Department of Energy
National Center for Supercomputer Applications

Ford