Testing the d-band Model for Propane Dehydrogenation on Sub-nanometer Transition Metal Clusters
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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.
Place, Stephen, "Testing the d-band Model for Propane Dehydrogenation on Sub-nanometer Transition Metal Clusters" (2015). Fall Interdisciplinary Research Symposium. 44.
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