Environmental Catalysis from First Principles

2010 Spring Symposium

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

Abstract – Heterogeneous catalysis enabled a revolution in the 20th century in terms of mankind’s ability to turn mother nature’s materials into useful products for society. In most cases, these applications have preceded rather than followed detailed understanding of catalytic materials and mechanisms. 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.

Speaker’s Biography – Bill Schneider’s expertise is in chemical applications of density functional theory (DFT) simulations. He began his professional career in the Ford Motor Company Research Laboratory working on a variety of problems related to the environmental impacts of automobile emissions. There he developed an interest in the catalytic chemistry of NOx for diesel emissions control, and he has published extensively on the chemistry and mechanisms of NOx decomposition, selective catalytic reduction, trapping, and oxidation catalysis. In 2004 he joined the Chemical and Biomolecular Engineering faculty at the University of Notre Dame as a tenured Associate Professor. At Notre Dame he has continued his research into the theory and molecular simulation of heterogeneous catalysis, with particular emphasis on reaction environment effects on catalytic materials and their implications for mechanism and reactivity. He has co-authored more than 90 papers and book chapters.