Specialized iNANO Lecture: Operando Catalysis - A First-Principles Perspective
William F. Schneider University of Notre Dame
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iNANO Auditorium (1593-012), Gustav Wieds Vej 14, 8000 Aarhus C
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William F. Schneider, H. Clifford and Evelyn A. Brosey Professor
Department of Chemical and Biomolecular Engineering
Concurrent Professor, Department of Chemistry and Biochemistry
University of Notre Dame
Operando Catalysis—A First-Principles Perspective
First-principles computational methods have had a profound impact on the science of heterogeneous catalysis. One of the challenges in making these models more rigorous, for instance to establish quantitative relationships between experimental observations of rates, rate orders, and models, is to faithfully account for the influence of the catalytic reaction conditions on the state of a catalytic material and on mechanism.
“Operando” experiments interrogate catalysts at the conditions at which they are functioning. In the same way, by incorporating finite temperatures and pressures through statistical mechanical and ab initio dynamics models, and by recognizing that a catalytic material may present a heterogeneous array of sites, it is in principle to model a catalyst “operando” from first principles.
In this presentation I first discuss our efforts to model finite-temperature adsorption behavior at metal surfaces, in particular the interactions between adsorbates and their consequences on reaction kinetics. I then discuss recent work to interrogate the structural and electronic factors that modify adsorption at the metal/metal oxide interface and their consequences for the well-known “scaling relations” between adsorption energies.
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 NO_x 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 an 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 was promoted to Professor in 2010 and awarded the H. Clifford and Evelyn A. Brosey Chair in the College of Engineering in 2016. He has co-authored more than 150 papers and book chapters, is a Fellow of the American Association for the Advancement of Science, and is a Senior Editor for the Journal of Physical Chemistry. He makes his home in Granger, Indiana with his three children, Justin, MiMi, and Meredith.
Host: Associate professor Jeppe Vang Lauritsen, iNANO & Dept. of Physics and Astronomy