September 22
@
4:00 PM
–
5:00 PM
William Schneider
Professor, Department Chair
Department of Chemical and Biomolecular Engineering
University of Notre Dame
When Things Go Right, and When Things Go Wrong
Computational catalysis necessarily deals with idealizations of real catalytic systems—just as all models are abstractions of reality. Those realities sometimes require us to elaborate our models and expand our thinking. The selective catalytic reduction (SCR) of NO with NH3 over Cu-exchanged chabazite zeolites provides one such example where the realities of the application and complexity of the catalytic materials lead to unanticipated richness. I will discuss how insights from density functional theory, microkinetic models, and simple chemical concepts aid in identifying, explaining, and potentially even exploiting that richness.
I will discuss how insights from density functional theory, microkinetic models, and simple chemical concepts aid in identifying, explaining, and potentially even exploiting that richness.