Molecular Dynamic Simulations

E.G. Ortiz and P. Schelling. “Fundamental Reaction Processes for CO Oxidation at Gold Nanoparticles Studied Using Density-Functional Theory”, FLAVS, 2006.

This research was conducted under the mentorship of Dr. Patrick Schelling.


Small Au clusters supported on oxide substrates exhibit strong catalytic activity for oxidation of CO molecules. The exact reasons for this are not entirely understood. One possible mechanism for catalysis at Au clusters is related to electron-confinement effects which lead to electronic properties favorable for reaction. Other possible mechanisms involve interactions of the Au cluster or reactants with the substrate

We explored using density-functional theory (DFT) a new reaction pathway for the dissociation of O2 molecules at a neutral Au6 cluster. Our preliminary results suggested that strong catalytic properties might be possible even without interactions with a substrate.

Results presented at FLAVS and SURE forum.

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