(360f) Redox Behavior of Single Atom Catalysts for the Upgrading of Plastic Waste-Derived Species
AIChE Annual Meeting
Tuesday, November 15, 2022 - 3:30pm to 5:00pm
Here, we use density functional theory (DFT) to elucidate how Cu or Ag single atoms on anatase TiO2 can be selective for the hydrogenation of plastic waste-derived carboxylic acids. Specifically, we examine the electronic structure progression of benzoic acid redox processes on these catalysts. We study how the extent of reduction on the support will differentially stabilize species that aid in the selective formation of hydrogenation products. We also propose calibration schemes that quantify the extent of reduction along these elementary steps and how it ultimately relates to the selectivity of value-added products. Finally, a global optimization workflow is proposed that uses graphical representations of the surface and DFT to elucidate the morphology of these systems and how it directly affects redox behavior and catalyst performance.
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