Department of

Chemical Engineering

Designing molecular technology for the 21st century with biology and chemistry


Fall 2011 Seminars

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Environmental Catalysis from First Principles



William Schneider
Professor, Department of Chemical and Biomolecular Engineering
Concurrent Professor, Department of Chemistry and Biochemistry
University of Notre Dame

Thursday, September 22
10:00 a.m. 11:00 a.m.
102 Chemistry Building

Abstract
In order to meet the increasing demands of energy sustainability and environmental protection, catalysis science and application in the 21st century has to be driven by basic insights into how materials function and how they can be improved. The advent of first-principles simulations based on density functional theory (DFT), which are able to reliably simulate chemical structures and reactions at the molecular scale, has been instrumental in the recent renaissance in heterogeneous catalysis research.

In this talk, I will illustrate the capabilities and challenges of applying these simulation tools in the context of the catalytic chemistry of nitrogen oxides (NOx). NOx is an unwanted by-product of combustion and is particularly difficult to remove from lean combustion sources, such as diesel engines. NOx also has rather complex chemistry that presents special challenges to simulation.

I will describe some of our successes in understanding NOx chemistry from first-principles, with a particular emphasis on recent work to capture the essential features of the beguiling simple catalytic oxidation of NO to NO2 in molecular models, to reconcile these models with experimental results, and to use these insights to guide the selection of new and improved catalysts.

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