Physics at Virginia

"Atomically Engineered Active Sites and Environments for Supported Metal Catalysts"

Prof. Matthew Neurock , UVA - Chemical Engineering
[Host: J. Poon]
Heterogeneous catalysis is responsible for over $400 billion in annual income each year which results from the sale of pharmaceutical and chemical intermediates made via catalytic transformations. Knowledge of the atomic structure at and near the active catalytic site and how it influences reactivity could revolutionize our ability to design more active and selective catalysts. Significant advances in both theory and simulation have occurred over the past decade thus making theoretical chemistry an invaluable partner to experiment in this endeavor. In this talk, we use both ab initio Molecular Dynamics and ab initio-based dynamic Monte Carlo methods to simulate the dynamics and catalytic kinetics. We show that it is now possible to track the nature of the active surface site along with the local “molecular” environment about the active surface ensemble. We specifically probe the influence of surface coverage, bimetallic alloys, and the molecular networks that form at a liquid/metal interface on catalytic activity. This talk will focus on the application of these tools to the selective hydrogenation of olefins, the synthesis of oxygenates, and methanol oxidation for the direct methanol fuel cell.
Condensed Matter Seminar
Thursday, October 31, 2002
4:00 PM
Physics Building, Room 204
Note special time.
Note special room.

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