Center for Functional Nanomaterials Seminar

"Theoretical Studies in Heterogeneous Catalysis and Electrocatalysis"

Presented by Ping Liu, Brookhaven National Laboratory

Wednesday, May 16, 2007, 10:30 am — Chemistry Department, Room 300

Density functional theory has reached a level where it can be used to describe complete catalytic reactions on both surfaces and nanoparticles. This gives a basic insight into these processes, and it allows us to pinpoint the origin of the catalytic activity of the material. The electrocatalytic processes involving in fuel cell and hydrodesulfurization reaction are used to exemplify this approach. It will be shown that by combining density functional calculations with kinetic modeling, we can well predict the catalytic activities of different systems.

Hosted by: Mark Hybertsen

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