Catalysis - Rate Equations

Goals | Introduction | Participants | Methods | Results | Acknowledgements

 

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Goals:

To kinetically model the direct decomposition of NO on Cu-ZSM5 catalysts and ascertain the reaction mechanism proposed and subsequently determine the mechanism of NO conversion through NH3.

 

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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:

Donghai Sun - Arizona State University

Paul Schuck - Arizona State University

Dr. Jim Adams - Arizona State University

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Methods:

We will use a rate equation analysis to qualitatively ascertain the conversion of NO. The larger part of the work will involve detailed
quantum chemistry calculations of the many chemical reactions that take place in the pores of the CuZSM-5. Experimental observations obtained from Ford Motor Company would be used to validate the calculations performed.

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Results, Publications and Presentations:

none yet...

 

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Acknowledgements:

 

DOE US Department of Energy
National Center for Supercomputer Applications

Ford