“Design Principles for Reversible CO2 Chemistries”

Rice University
George R. Brown School of Engineering
Department of Chemical & Biomolecular Engineering
Presents
“Design Principles for Reversible CO2 Chemistries”
ABSTRACT: Clear, reversible CO2 chemistries are an essential element of any strategy to mitigate the impact of CO2
emissions on the environment. Whether the goal is simply to sequester CO2 from the atmosphere or to chemically
convert it into more benign and even useful forms, every strategy begins with the formation of bonds to CO2. In this
presentation we review our work over the last several years to use molecular simulation to design selective CO2
capture chemistries, with an emphasis on carbene-based chemistries and their isoelectronic analogs, the azolides, the
latter of which are deployed in ionic liquids. We will discuss challenges in translating computational designs into real
materials and in developing models that are both chemically correct and quantitatively reliable.
Dr. William F. Schneider
Professor, Department of Chemical and
Biomolecular Engineering
Concurrent Professor, Department of
Chemistry and Biochemistry
University of Notre Dame
niversity Emeritus Professor
Thursday, April 23rd, 2015
Herzstein Hall 212 – 2:30 p.m.
ABOUT THE SPEAKER: 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 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 was recently recognized as a Fellow of the American Association for the Advancement of
Science. He has co-authored more than 140 papers and book chapters and is a Senior Editor of the Journal of Physical
Chemistry. He makes his home in Granger, Indiana with his wife Paula and three children, Justin, MiMi, and Meredith.
SEMINAR SPONSOR: CHEVRON