Testing the d-band Model for Propane Dehydrogenation on Sub-nanometer Transition Metal Clusters

Primary Submission Contact

stephen place

Faculty Sponsor

stan zygmunt

Faculty Sponsor Email Address



Arts and Sciences



Document Type

Poster Presentation


Fall 10-30-2015


The d-band model has been useful in understanding how adsorbate molecules form bonds and interact with a transition metal catalyst surface. Recent research has shown that it is possible to apply the model to nanocluster catalysts on a support structure, but the d-band model has not yet been tested for sub-nanometer clusters. For this research, four atom transition metal clusters are used as catalysts to study bond formation in the dehydrogenation reaction of propane (C­3H8) to propene (C­3H6). Testing whether the d-band model applies for these clusters is a step toward developing possible descriptors of their catalytic activity. Our ultimate goal is to computationally screen bimetallic alloy clusters of varying compositions to determine which are favorable for propane dehydrogenation.

Biographical Information about Author(s)

Stephen Place is a senior Physics and Mathematics major. He plans to attend graduate school to pursue his doctorate in physics.

Additional Presentation Information

Wall Poster

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