Computational Catalysis
Required Availability
The End of TimeCourse Credit?
Yes - CHE 498Paid Position?
NoPreferred Majors
Chemical Engineering | Chemistry | Environmental Engineering | Materials Science | Mathematics | PhysicsFaculty
Tibor SzilvasiDescription
Catalysis is used to produce most chemicals worldwide. Thus, optimization of catalysts is relevant for both economic and environmental reasons. The ever-increasing computational power has led to the rise of computational research in catalysis that has been one of the main developments of the previous decades in the field. Computations have helped understanding chemical bonding, assign spectroscopic features, and explore reaction mechanisms among others. Regarding this latter, identifying rate-determining steps and analyzing critical chemical interactions have become standard tools to understand catalytic reactions and design more active, selective, and/or stable catalysts. As such, the Szilvasi group is interested in using computational methods to design new environmentally friendly catalysts.
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